CHARMM> banner 1 Chemistry at HARvard Macromolecular Mechanics (CHARMm) - Version 42.2 Copyright(c) 1984-2014 President and Fellows of Harvard College All Rights Reserved Current operating system: Microsoft Windows [Version 10.0.22000.856] Created on 9/24/22 at 10:32:00 by user: ABDUSEMIABDU Maximum number of ATOMS: 60000, and RESidues: 20000 CHARMM> !UPPER CHARMM> IOFOrmat exte MISCOM> Expanded I/O format is used. CHARMM> set epsii 4.0 Parameter: EPSII <- "4.0" CHARMM> wrnlev 5 CHARMM> set bomb -4 Parameter: BOMB <- "-4" CHARMM> skipe cmap SKIPE> The following energy terms will be computed : BOND ANGL UREY DIHE IMPR VDW ELEC HBON USER HARM CDIH CIC CDRO NOE SBOU IMNB IMEL IMHB EWKS EWSE EXTE RXNF ST2 IMST TSM QMEL QMVD ASP EHAR GEO MDIP PINT PRMS PANG SSBP BK4D SHEL RESD SHAP STRB OOPL PULL POLA DMC RGY EWEX EWQC EWUT PBEL PBNP MBDE STRS BNDB BNDT EBST MBST BBT SST GBEN HMCM ADUM HYDR GSBP FQPO GRVD GREL SASL ELRC OLAP UMBR RREP RPHO RHBN RBDO RBAC RARO PHEN MMPT VMOD CROS FCTP FCTN PATH PMF1 PMF2 PRIM VALB ECHD ECHA ECHT ECHR CPUC SMBP EEMA ERMD CSRE ECS ERDC DEFE CHARMM> bomblevel @bomb Parameter: BOMB -> "-4" MISCOM> Setting BOMLev < -2 is NOT a good idea. CHARMM> CHARMM> !stream chirotprm.incl CHARMM> set cut 10 Parameter: CUT <- "10" CHARMM> set reps noelec Parameter: REPS <- "NOELEC" CHARMM> set fast 1 Parameter: FAST <- "1" CHARMM> CHARMM> open read card unit 4 name prot_info.txt VOPEN> Attempting to open::PROT_INFO.TXT:: OPNLGU> Unit 4 opened for READONLY access to D:\Program Files\BIOVIA\PPS\web\jobs\16606\67643752-118E-4837-87A4-4CDF18112E49\Intermediate\SideChains\PROT_INFO.TXT CHARMM> get file unit 4 Parameter: FILE <- "3GEN" CHARMM> get nactv unit 4 Parameter: NACTV <- "6" CHARMM> close unit 4 VCLOSE: Closing unit 4 with status "KEEP" CHARMM> CHARMM> set fext "rmsd.log" Parameter: FEXT <- ""rmsd.log"" CHARMM> open write card unit 23 name @fext Parameter: FEXT -> ""rmsd.log"" VOPEN> Attempting to open::rmsd.log:: OPNLGU> Unit 23 opened for WRITE access to D:\Program Files\BIOVIA\PPS\web\jobs\16606\67643752-118E-4837-87A4-4CDF18112E49\Intermediate\SideChains\rmsd.log CHARMM> set pbur 0.1 Parameter: PBUR <- "0.1" CHARMM> !! CHARMM> set TableName "anno.table" Parameter: TABLENAME <- ""anno.table"" CHARMM> set ResiTableName "resi.table" Parameter: RESITABLENAME <- ""resi.table"" CHARMM> CHARMM> open write card unit 33 name @TableName Parameter: TABLENAME -> ""anno.table"" VOPEN> Attempting to open::anno.table:: OPNLGU> Unit 33 opened for WRITE access to D:\Program Files\BIOVIA\PPS\web\jobs\16606\67643752-118E-4837-87A4-4CDF18112E49\Intermediate\SideChains\anno.table CHARMM> open write card unit 34 name @ResiTableName Parameter: RESITABLENAME -> ""resi.table"" VOPEN> Attempting to open::resi.table:: OPNLGU> Unit 34 opened for WRITE access to D:\Program Files\BIOVIA\PPS\web\jobs\16606\67643752-118E-4837-87A4-4CDF18112E49\Intermediate\SideChains\resi.table CHARMM> write title unit 34 RDTITL> *IRES RESIDUE RMSD RDTITL> CHARMM> CHARMM> CHARMM> SET PRN 1 Parameter: PRN <- "1" CHARMM> CHARMM> prnlev @prn Parameter: PRN -> "1" **** WARNING from RTFRDR **** The total charge of the residue, PHO1, -1.9990000, does not equal the expected charge, -2.0000000. **** WARNING from RTFRDR **** The total charge of the residue, DEOX, -0.1350000, does not equal the expected charge, 0.0000000. **** WARNING from RTFRDR **** The total charge of the residue, 5TER, 0.0700000, does not equal the expected charge, 0.0000000. **** WARNING from RTFRDR **** The total charge of the residue, TTOU, -1.0400000, does not equal the expected charge, 0.5800000. **** WARNING from RTFRDR **** The total charge of the residue, PROP, 0.9000000, does not equal the expected charge, 0.8000000. There were 5 warning(s) from RTFRDR. PARRDR> NOTE: atom type "MAL " is removed from previous group PARRDR> NOTE: atom type "MAS " is removed from previous group PARRDR> NOTE: atom type "MBA " is removed from previous group PARRDR> NOTE: atom type "MBE " is removed from previous group PARRDR> NOTE: atom type "MCA " is removed from previous group PARRDR> NOTE: atom type "MCS " is removed from previous group PARRDR> NOTE: atom type "MCU " is removed from previous group PARRDR> NOTE: atom type "MFE " is removed from previous group PARRDR> NOTE: atom type "MGE " is removed from previous group PARRDR> NOTE: atom type "MK " is removed from previous group PARRDR> NOTE: atom type "MLI " is removed from previous group PARRDR> NOTE: atom type "MMG " is removed from previous group PARRDR> NOTE: atom type "MMN " is removed from previous group PARRDR> NOTE: atom type "MNA " is removed from previous group PARRDR> NOTE: atom type "MNI " is removed from previous group PARRDR> NOTE: atom type "MPD " is removed from previous group PARRDR> NOTE: atom type "MPT " is removed from previous group PARRDR> NOTE: atom type "MRB " is removed from previous group PARRDR> NOTE: atom type "MRH " is removed from previous group PARRDR> NOTE: atom type "MRU " is removed from previous group PARRDR> NOTE: atom type "MSE " is removed from previous group PARRDR> NOTE: atom type "MSI " is removed from previous group PARRDR> NOTE: atom type "MSIU " is removed from previous group PARRDR> NOTE: atom type "MSN " is removed from previous group PARRDR> NOTE: atom type "MSR " is removed from previous group PARRDR> NOTE: atom type "MYB " is removed from previous group PARRDR> NOTE: atom type "MZN " is removed from previous group PARRDR> NOTE: atom type "MZR " is removed from previous group PARRDR> NOTE: atom type "N5R " is removed from previous group PARRDR> NOTE: atom type "NE " is removed from previous group PARRDR> NOTE: atom type "NR1 " is removed from previous group PARRDR> NOTE: atom type "NR2 " is removed from previous group PARRDR> NOTE: atom type "NR3 " is removed from previous group PARRDR> NOTE: atom type "NT " is removed from previous group PARRDR> NOTE: atom type "PT " is removed from previous group PARRDR> NOTE: atom type "PUY1 " is removed from previous group PARRDR> NOTE: atom type "SE " is removed from previous group ***** Message from SEQRDR ***** THE SYSTEM CONTAINS 79 TITRATABLE GROUPS THE USER MUST PREDETERMINE THE PROTONATION STATE THROUGH THE SEQUENCE AND RTF HIS - 6 HSD - 0 HSE - 0 HSP - 0 ASP - 14 GLU - 25 LYS - 19 TYR - 15 ** WARNING ** After reading, there are no coordinates for selected atom: 4313 265 B43 N1 ** WARNING ** After reading, there are no coordinates for selected atom: 4314 265 B43 C1 ** WARNING ** After reading, there are no coordinates for selected atom: 4315 265 B43 N4 ** WARNING ** After reading, there are no coordinates for selected atom: 4316 265 B43 C23 ** WARNING ** After reading, there are no coordinates for selected atom: 4317 265 B43 N3 ** WARNING ** After reading, there are no coordinates for selected atom: 4318 265 B43 C22 ** WARNING ** After reading, there are no coordinates for selected atom: 4319 265 B43 C2 ** WARNING ** After reading, there are no coordinates for selected atom: 4320 265 B43 N2 ** WARNING ** After reading, there are no coordinates for selected atom: 4321 265 B43 C17 ** WARNING ** After reading, there are no coordinates for selected atom: 4322 265 B43 C21 ** A total of 50 selected atoms have no coordinates *** LEVEL 2 WARNING *** BOMLEV IS -4 CHARMM> define hnoinit sele type HT* end SELRPN> 3 atoms have been selected out of 4362 CHARMM> DEFINE CTRS sele type oct2 .or. type ot2 end SELRPN> 1 atoms have been selected out of 4362 CHARMM> IF ?nsel .ne. 0 THEN RDCMND substituted energy or value "?NSEL" to "1" Comparing "1" and "0". IF test evaluated as true. Performing command CHARMM> set nct ?nsel RDCMND substituted energy or value "?NSEL" to "1" Parameter: NCT <- "1" CHARMM> set inct 1 Parameter: INCT <- "1" CHARMM> label cococo CHARMM> define dummy sele CTRS .subset. @inct end Parameter: INCT -> "1" SELRPN> 1 atoms have been selected out of 4362 CHARMM> set ilast ?selires RDCMND substituted energy or value "?SELIRES" to "264" Parameter: ILAST <- "264" CHARMM> calc inext = @ilast + 1 Parameter: ILAST -> "264" Evaluating: 264+1 Parameter: INEXT <- "265" CHARMM> define deln sele ires @inext .and. type N end Parameter: INEXT -> "265" SELRPN> 0 atoms have been selected out of 4362 CHARMM> if ?nsel .ne. 0 then RDCMND substituted energy or value "?NSEL" to "0" Comparing "0" and "0". IF test evaluated as false. Skip to ELSE or ENDIF CHARMM> incr inct by 1 Parameter: INCT <- "2" CHARMM> if inct le @nct goto cococo Parameter: NCT -> "1" Comparing "2" and "1". IF test evaluated as false. Skipping command CHARMM> ENDIF CHARMM> CHARMM> CHARMM> ic param CHARMM> ic build CHARMM> coor init sele hydrogen .and. .not. ( hnoinit ) end SELRPN> 2158 atoms have been selected out of 4362 SELECTED COORDINATES INITIALIZED IN THE MAIN SET. CHARMM> hbuild PRNHBD: CUToff Hydrogen Bond distance = 0.5000 Angle = 90.0000 CuT switching ON HB dist. = 4.0000 OFf HB dist. = 5.0000 CuT switching ON Hb Angle = 90.0000 OFf Hb Angle = 90.0000 NO ACceptor antecedents included All hydrogen bonds for each hydrogen will be found Hydrogen bonds between excluded atoms will be kept NONBOND OPTION FLAGS: ELEC VDW ATOMs CDIElec SWITch VATOm VSWItch BYGRoup NOEXtnd NOEWald CUTNB = 15.000 CTEXNB =999.000 CTONNB = 11.000 CTOFNB = 14.000 CGONNB = 0.000 CGOFNB = 10.000 WMIN = 1.500 WRNMXD = 0.500 E14FAC = 0.500 EPS = 1.000 NBXMOD = 5 There are 0 atom pairs and 0 atom exclusions. There are 0 group pairs and 0 group exclusions. with mode 5 found 12379 exclusions and 11444 interactions(1-4) found 2603 group exclusions. CUToff Hydrogen Bond distance = 0.5000 Angle = 90.0000 CuT switching ON HB dist. = 4.0000 OFf HB dist. = 5.0000 CuT switching ON Hb Angle = 90.0000 OFf Hb Angle = 90.0000 NO ACceptor antecedents included dihedral PHI STePs for spin = 10.0000 cutoff for water acceptor search CUTWat= 7.5000 Place: HA , , , constructed for donor 1 1 TYR CA . Place: HB1 ,HB2 , , constructed for donor 1 1 TYR CB . Place: HD1 , , , constructed for donor 1 1 TYR CD1 . Place: HE1 , , , constructed for donor 1 1 TYR CE1 . Place: HD2 , , , constructed for donor 1 1 TYR CD2 . Place: HE2 , , , constructed for donor 1 1 TYR CE2 . Place: HN , , , constructed for donor 1 2 GLY N . Place: HA1 ,HA2 , , constructed for donor 1 2 GLY CA . Place: HN , , , constructed for donor 1 3 SER N . Place: HA , , , constructed for donor 1 3 SER CA . Place: HB1 ,HB2 , , constructed for donor 1 3 SER CB . Place: HN , , , constructed for donor 1 4 TRP N . Place: HA , , , constructed for donor 1 4 TRP CA . Place: HB1 ,HB2 , , constructed for donor 1 4 TRP CB . Place: HE3 , , , constructed for donor 1 4 TRP CE3 . Place: HD1 , , , constructed for donor 1 4 TRP CD1 . Place: HE1 , , , constructed for donor 1 4 TRP NE1 . Place: HZ2 , , , constructed for donor 1 4 TRP CZ2 . Place: HZ3 , , , constructed for donor 1 4 TRP CZ3 . Place: HH2 , , , constructed for donor 1 4 TRP CH2 . Place: HN , , , constructed for donor 1 5 GLU N . Place: HA , , , constructed for donor 1 5 GLU CA . Place: HB1 ,HB2 , , constructed for donor 1 5 GLU CB . Place: HG1 ,HG2 , , constructed for donor 1 5 GLU CG . Place: HN , , , constructed for donor 1 6 ILE N . Place: HA , , , constructed for donor 1 6 ILE CA . Place: HB , , , constructed for donor 1 6 ILE CB . Place: HG11 ,HG12 , , constructed for donor 1 6 ILE CG1 . Place: HN , , , constructed for donor 1 7 ASP N . Place: HA , , , constructed for donor 1 7 ASP CA . Place: HB1 ,HB2 , , constructed for donor 1 7 ASP CB . Place: HD1 ,HD2 , , constructed for donor 1 8 PRO CD . Place: HA , , , constructed for donor 1 8 PRO CA . Place: HB1 ,HB2 , , constructed for donor 1 8 PRO CB . Place: HG1 ,HG2 , , constructed for donor 1 8 PRO CG . Place: HN , , , constructed for donor 1 9 LYS N . Place: HA , , , constructed for donor 1 9 LYS CA . Place: HB1 ,HB2 , , constructed for donor 1 9 LYS CB . Place: HG1 ,HG2 , , constructed for donor 1 9 LYS CG . Place: HD1 ,HD2 , , constructed for donor 1 9 LYS CD . Place: HE1 ,HE2 , , constructed for donor 1 9 LYS CE . Place: HN , , , constructed for donor 1 10 ASP N . Place: HA , , , constructed for donor 1 10 ASP CA . Place: HB1 ,HB2 , , constructed for donor 1 10 ASP CB . Place: HN , , , constructed for donor 1 11 LEU N . Place: HA , , , constructed for donor 1 11 LEU CA . Place: HB1 ,HB2 , , constructed for donor 1 11 LEU CB . Place: HG , , , constructed for donor 1 11 LEU CG . Place: HN , , , constructed for donor 1 12 THR N . Place: HA , , , constructed for donor 1 12 THR CA . Place: HB , , , constructed for donor 1 12 THR CB . Place: HN , , , constructed for donor 1 13 PHE N . Place: HA , , , constructed for donor 1 13 PHE CA . Place: HB1 ,HB2 , , constructed for donor 1 13 PHE CB . Place: HD1 , , , constructed for donor 1 13 PHE CD1 . Place: HD2 , , , constructed for donor 1 13 PHE CD2 . Place: HE1 , , , constructed for donor 1 13 PHE CE1 . Place: HE2 , , , constructed for donor 1 13 PHE CE2 . Place: HZ , , , constructed for donor 1 13 PHE CZ . Place: HN , , , constructed for donor 1 14 LEU N . Place: HA , , , constructed for donor 1 14 LEU CA . Place: HB1 ,HB2 , , constructed for donor 1 14 LEU CB . Place: HG , , , constructed for donor 1 14 LEU CG . Place: HN , , , constructed for donor 1 15 LYS N . Place: HA , , , constructed for donor 1 15 LYS CA . Place: HB1 ,HB2 , , constructed for donor 1 15 LYS CB . Place: HG1 ,HG2 , , constructed for donor 1 15 LYS CG . Place: HD1 ,HD2 , , constructed for donor 1 15 LYS CD . Place: HE1 ,HE2 , , constructed for donor 1 15 LYS CE . Place: HN , , , constructed for donor 1 16 GLU N . Place: HA , , , constructed for donor 1 16 GLU CA . Place: HB1 ,HB2 , , constructed for donor 1 16 GLU CB . Place: HG1 ,HG2 , , constructed for donor 1 16 GLU CG . Place: HN , , , constructed for donor 1 17 LEU N . Place: HA , , , constructed for donor 1 17 LEU CA . Place: HB1 ,HB2 , , constructed for donor 1 17 LEU CB . Place: HG , , , constructed for donor 1 17 LEU CG . Place: HN , , , constructed for donor 1 18 R01 N . Place: HA1 ,HA2 , , constructed for donor 1 18 R01 CA . Place: HC , , , constructed for donor 1 18 R01 C . Place: HA , , , constructed for donor 1 19 R02 CA . Place: HB1 ,HB2 , , constructed for donor 1 19 R02 CB . Place: HD1 , , , constructed for donor 1 19 R02 CD1 . Place: HD2 , , , constructed for donor 1 19 R02 CD2 . Place: HE1 , , , constructed for donor 1 19 R02 CE1 . Place: HE2 , , , constructed for donor 1 19 R02 CE2 . Place: HZ , , , constructed for donor 1 19 R02 CZ . Place: HN , , , constructed for donor 1 20 GLY N . Place: HA1 ,HA2 , , constructed for donor 1 20 GLY CA . Place: HN , , , constructed for donor 1 21 VAL N . Place: HA , , , constructed for donor 1 21 VAL CA . Place: HB , , , constructed for donor 1 21 VAL CB . Place: HN , , , constructed for donor 1 22 VAL N . Place: HA , , , constructed for donor 1 22 VAL CA . Place: HB , , , constructed for donor 1 22 VAL CB . Place: HN , , , constructed for donor 1 23 LYS N . Place: HA , , , constructed for donor 1 23 LYS CA . Place: HB1 ,HB2 , , constructed for donor 1 23 LYS CB . Place: HG1 ,HG2 , , constructed for donor 1 23 LYS CG . Place: HD1 ,HD2 , , constructed for donor 1 23 LYS CD . Place: HE1 ,HE2 , , constructed for donor 1 23 LYS CE . Place: HN , , , constructed for donor 1 24 TYR N . Place: HA , , , constructed for donor 1 24 TYR CA . Place: HB1 ,HB2 , , constructed for donor 1 24 TYR CB . Place: HD1 , , , constructed for donor 1 24 TYR CD1 . Place: HE1 , , , constructed for donor 1 24 TYR CE1 . Place: HD2 , , , constructed for donor 1 24 TYR CD2 . Place: HE2 , , , constructed for donor 1 24 TYR CE2 . Place: HN , , , constructed for donor 1 25 GLY N . Place: HA1 ,HA2 , , constructed for donor 1 25 GLY CA . Place: HN , , , constructed for donor 1 26 LYS N . Place: HA , , , constructed for donor 1 26 LYS CA . Place: HB1 ,HB2 , , constructed for donor 1 26 LYS CB . Place: HG1 ,HG2 , , constructed for donor 1 26 LYS CG . Place: HD1 ,HD2 , , constructed for donor 1 26 LYS CD . Place: HE1 ,HE2 , , constructed for donor 1 26 LYS CE . Place: HN , , , constructed for donor 1 27 TRP N . Place: HA , , , constructed for donor 1 27 TRP CA . Place: HB1 ,HB2 , , constructed for donor 1 27 TRP CB . Place: HE3 , , , constructed for donor 1 27 TRP CE3 . Place: HD1 , , , constructed for donor 1 27 TRP CD1 . Place: HE1 , , , constructed for donor 1 27 TRP NE1 . Place: HZ2 , , , constructed for donor 1 27 TRP CZ2 . Place: HZ3 , , , constructed for donor 1 27 TRP CZ3 . Place: HH2 , , , constructed for donor 1 27 TRP CH2 . Place: HN , , , constructed for donor 1 28 ARG N . Place: HA , , , constructed for donor 1 28 ARG CA . Place: HB1 ,HB2 , , constructed for donor 1 28 ARG CB . Place: HG1 ,HG2 , , constructed for donor 1 28 ARG CG . Place: HD1 ,HD2 , , constructed for donor 1 28 ARG CD . Place: HE , , , constructed for donor 1 28 ARG NE . Place: HN , , , constructed for donor 1 29 GLY N . Place: HA1 ,HA2 , , constructed for donor 1 29 GLY CA . Place: HN , , , constructed for donor 1 30 GLN N . Place: HA , , , constructed for donor 1 30 GLN CA . Place: HB1 ,HB2 , , constructed for donor 1 30 GLN CB . Place: HG1 ,HG2 , , constructed for donor 1 30 GLN CG . Place: HN , , , constructed for donor 1 31 TYR N . Place: HA , , , constructed for donor 1 31 TYR CA . Place: HB1 ,HB2 , , constructed for donor 1 31 TYR CB . Place: HD1 , , , constructed for donor 1 31 TYR CD1 . Place: HE1 , , , constructed for donor 1 31 TYR CE1 . Place: HD2 , , , constructed for donor 1 31 TYR CD2 . Place: HE2 , , , constructed for donor 1 31 TYR CE2 . Place: HN , , , constructed for donor 1 32 ASP N . Place: HA , , , constructed for donor 1 32 ASP CA . Place: HB1 ,HB2 , , constructed for donor 1 32 ASP CB . Place: HN , , , constructed for donor 1 33 VAL N . Place: HA , , , constructed for donor 1 33 VAL CA . Place: HB , , , constructed for donor 1 33 VAL CB . Place: HN , , , constructed for donor 1 34 ALA N . Place: HA , , , constructed for donor 1 34 ALA CA . Place: HN , , , constructed for donor 1 35 ILE N . Place: HA , , , constructed for donor 1 35 ILE CA . Place: HB , , , constructed for donor 1 35 ILE CB . Place: HG11 ,HG12 , , constructed for donor 1 35 ILE CG1 . Place: HN , , , constructed for donor 1 36 LYS N . Place: HA , , , constructed for donor 1 36 LYS CA . Place: HB1 ,HB2 , , constructed for donor 1 36 LYS CB . Place: HG1 ,HG2 , , constructed for donor 1 36 LYS CG . Place: HD1 ,HD2 , , constructed for donor 1 36 LYS CD . Place: HE1 ,HE2 , , constructed for donor 1 36 LYS CE . Place: HN , , , constructed for donor 1 37 MET N . Place: HA , , , constructed for donor 1 37 MET CA . Place: HB1 ,HB2 , , constructed for donor 1 37 MET CB . Place: HG1 ,HG2 , , constructed for donor 1 37 MET CG . Place: HN , , , constructed for donor 1 38 ILE N . Place: HA , , , constructed for donor 1 38 ILE CA . Place: HB , , , constructed for donor 1 38 ILE CB . Place: HG11 ,HG12 , , constructed for donor 1 38 ILE CG1 . Place: HN , , , constructed for donor 1 39 LYS N . Place: HA , , , constructed for donor 1 39 LYS CA . Place: HB1 ,HB2 , , constructed for donor 1 39 LYS CB . Place: HG1 ,HG2 , , constructed for donor 1 39 LYS CG . Place: HD1 ,HD2 , , constructed for donor 1 39 LYS CD . Place: HE1 ,HE2 , , constructed for donor 1 39 LYS CE . Place: HN , , , constructed for donor 1 40 GLU N . Place: HA , , , constructed for donor 1 40 GLU CA . Place: HB1 ,HB2 , , constructed for donor 1 40 GLU CB . Place: HG1 ,HG2 , , constructed for donor 1 40 GLU CG . Place: HN , , , constructed for donor 1 41 GLY N . Place: HA1 ,HA2 , , constructed for donor 1 41 GLY CA . Place: HN , , , constructed for donor 1 42 SER N . Place: HA , , , constructed for donor 1 42 SER CA . Place: HB1 ,HB2 , , constructed for donor 1 42 SER CB . Place: HN , , , constructed for donor 1 43 MET N . Place: HA , , , constructed for donor 1 43 MET CA . Place: HB1 ,HB2 , , constructed for donor 1 43 MET CB . Place: HG1 ,HG2 , , constructed for donor 1 43 MET CG . Place: HN , , , constructed for donor 1 44 SER N . Place: HA , , , constructed for donor 1 44 SER CA . Place: HB1 ,HB2 , , constructed for donor 1 44 SER CB . Place: HN , , , constructed for donor 1 45 GLU N . Place: HA , , , constructed for donor 1 45 GLU CA . Place: HB1 ,HB2 , , constructed for donor 1 45 GLU CB . Place: HG1 ,HG2 , , constructed for donor 1 45 GLU CG . Place: HN , , , constructed for donor 1 46 ASP N . Place: HA , , , constructed for donor 1 46 ASP CA . Place: HB1 ,HB2 , , constructed for donor 1 46 ASP CB . Place: HN , , , constructed for donor 1 47 GLU N . Place: HA , , , constructed for donor 1 47 GLU CA . Place: HB1 ,HB2 , , constructed for donor 1 47 GLU CB . Place: HG1 ,HG2 , , constructed for donor 1 47 GLU CG . Place: HN , , , constructed for donor 1 48 PHE N . Place: HA , , , constructed for donor 1 48 PHE CA . Place: HB1 ,HB2 , , constructed for donor 1 48 PHE CB . Place: HD1 , , , constructed for donor 1 48 PHE CD1 . Place: HD2 , , , constructed for donor 1 48 PHE CD2 . Place: HE1 , , , constructed for donor 1 48 PHE CE1 . Place: HE2 , , , constructed for donor 1 48 PHE CE2 . Place: HZ , , , constructed for donor 1 48 PHE CZ . Place: HN , , , constructed for donor 1 49 ILE N . Place: HA , , , constructed for donor 1 49 ILE CA . Place: HB , , , constructed for donor 1 49 ILE CB . Place: HG11 ,HG12 , , constructed for donor 1 49 ILE CG1 . Place: HN , , , constructed for donor 1 50 GLU N . Place: HA , , , constructed for donor 1 50 GLU CA . Place: HB1 ,HB2 , , constructed for donor 1 50 GLU CB . Place: HG1 ,HG2 , , constructed for donor 1 50 GLU CG . Place: HN , , , constructed for donor 1 51 GLU N . Place: HA , , , constructed for donor 1 51 GLU CA . Place: HB1 ,HB2 , , constructed for donor 1 51 GLU CB . Place: HG1 ,HG2 , , constructed for donor 1 51 GLU CG . Place: HN , , , constructed for donor 1 52 ALA N . Place: HA , , , constructed for donor 1 52 ALA CA . Place: HN , , , constructed for donor 1 53 LYS N . Place: HA , , , constructed for donor 1 53 LYS CA . Place: HB1 ,HB2 , , constructed for donor 1 53 LYS CB . Place: HG1 ,HG2 , , constructed for donor 1 53 LYS CG . Place: HD1 ,HD2 , , constructed for donor 1 53 LYS CD . Place: HE1 ,HE2 , , constructed for donor 1 53 LYS CE . Place: HN , , , constructed for donor 1 54 VAL N . Place: HA , , , constructed for donor 1 54 VAL CA . Place: HB , , , constructed for donor 1 54 VAL CB . Place: HN , , , constructed for donor 1 55 MET N . Place: HA , , , constructed for donor 1 55 MET CA . Place: HB1 ,HB2 , , constructed for donor 1 55 MET CB . Place: HG1 ,HG2 , , constructed for donor 1 55 MET CG . Place: HN , , , constructed for donor 1 56 MET N . Place: HA , , , constructed for donor 1 56 MET CA . Place: HB1 ,HB2 , , constructed for donor 1 56 MET CB . Place: HG1 ,HG2 , , constructed for donor 1 56 MET CG . Place: HN , , , constructed for donor 1 57 ASN N . Place: HA , , , constructed for donor 1 57 ASN CA . Place: HB1 ,HB2 , , constructed for donor 1 57 ASN CB . Place: HN , , , constructed for donor 1 58 LEU N . Place: HA , , , constructed for donor 1 58 LEU CA . Place: HB1 ,HB2 , , constructed for donor 1 58 LEU CB . Place: HG , , , constructed for donor 1 58 LEU CG . Place: HN , , , constructed for donor 1 59 SER N . Place: HA , , , constructed for donor 1 59 SER CA . Place: HB1 ,HB2 , , constructed for donor 1 59 SER CB . Place: HN , , , constructed for donor 1 60 HIS N . Place: HA , , , constructed for donor 1 60 HIS CA . Place: HB1 ,HB2 , , constructed for donor 1 60 HIS CB . Place: HD2 , , , constructed for donor 1 60 HIS CD2 . Place: HD1 , , , constructed for donor 1 60 HIS ND1 . Place: HE1 , , , constructed for donor 1 60 HIS CE1 . Place: HN , , , constructed for donor 1 61 GLU N . Place: HA , , , constructed for donor 1 61 GLU CA . Place: HB1 ,HB2 , , constructed for donor 1 61 GLU CB . Place: HG1 ,HG2 , , constructed for donor 1 61 GLU CG . Place: HN , , , constructed for donor 1 62 LYS N . Place: HA , , , constructed for donor 1 62 LYS CA . Place: HB1 ,HB2 , , constructed for donor 1 62 LYS CB . Place: HG1 ,HG2 , , constructed for donor 1 62 LYS CG . Place: HD1 ,HD2 , , constructed for donor 1 62 LYS CD . Place: HE1 ,HE2 , , constructed for donor 1 62 LYS CE . Place: HN , , , constructed for donor 1 63 LEU N . Place: HA , , , constructed for donor 1 63 LEU CA . Place: HB1 ,HB2 , , constructed for donor 1 63 LEU CB . Place: HG , , , constructed for donor 1 63 LEU CG . Place: HN , , , constructed for donor 1 64 VAL N . Place: HA , , , constructed for donor 1 64 VAL CA . Place: HB , , , constructed for donor 1 64 VAL CB . Place: HN , , , constructed for donor 1 65 GLN N . Place: HA , , , constructed for donor 1 65 GLN CA . Place: HB1 ,HB2 , , constructed for donor 1 65 GLN CB . Place: HG1 ,HG2 , , constructed for donor 1 65 GLN CG . Place: HN , , , constructed for donor 1 66 LEU N . Place: HA , , , constructed for donor 1 66 LEU CA . Place: HB1 ,HB2 , , constructed for donor 1 66 LEU CB . Place: HG , , , constructed for donor 1 66 LEU CG . Place: HN , , , constructed for donor 1 67 TYR N . Place: HA , , , constructed for donor 1 67 TYR CA . Place: HB1 ,HB2 , , constructed for donor 1 67 TYR CB . Place: HD1 , , , constructed for donor 1 67 TYR CD1 . Place: HE1 , , , constructed for donor 1 67 TYR CE1 . Place: HD2 , , , constructed for donor 1 67 TYR CD2 . Place: HE2 , , , constructed for donor 1 67 TYR CE2 . Place: HN , , , constructed for donor 1 68 GLY N . Place: HA1 ,HA2 , , constructed for donor 1 68 GLY CA . Place: HN , , , constructed for donor 1 69 VAL N . Place: HA , , , constructed for donor 1 69 VAL CA . Place: HB , , , constructed for donor 1 69 VAL CB . Place: HN , , , constructed for donor 1 70 CYS N . Place: HA , , , constructed for donor 1 70 CYS CA . Place: HB1 ,HB2 , , constructed for donor 1 70 CYS CB . Place: HN , , , constructed for donor 1 71 THR N . Place: HA , , , constructed for donor 1 71 THR CA . Place: HB , , , constructed for donor 1 71 THR CB . Place: HN , , , constructed for donor 1 72 LYS N . Place: HA , , , constructed for donor 1 72 LYS CA . Place: HB1 ,HB2 , , constructed for donor 1 72 LYS CB . Place: HG1 ,HG2 , , constructed for donor 1 72 LYS CG . Place: HD1 ,HD2 , , constructed for donor 1 72 LYS CD . Place: HE1 ,HE2 , , constructed for donor 1 72 LYS CE . Place: HN , , , constructed for donor 1 73 GLN N . Place: HA , , , constructed for donor 1 73 GLN CA . Place: HB1 ,HB2 , , constructed for donor 1 73 GLN CB . Place: HG1 ,HG2 , , constructed for donor 1 73 GLN CG . Place: HN , , , constructed for donor 1 74 ARG N . Place: HA , , , constructed for donor 1 74 ARG CA . Place: HB1 ,HB2 , , constructed for donor 1 74 ARG CB . Place: HG1 ,HG2 , , constructed for donor 1 74 ARG CG . Place: HD1 ,HD2 , , constructed for donor 1 74 ARG CD . Place: HE , , , constructed for donor 1 74 ARG NE . Place: HD1 ,HD2 , , constructed for donor 1 75 PRO CD . Place: HA , , , constructed for donor 1 75 PRO CA . Place: HB1 ,HB2 , , constructed for donor 1 75 PRO CB . Place: HG1 ,HG2 , , constructed for donor 1 75 PRO CG . Place: HN , , , constructed for donor 1 76 ILE N . Place: HA , , , constructed for donor 1 76 ILE CA . Place: HB , , , constructed for donor 1 76 ILE CB . Place: HG11 ,HG12 , , constructed for donor 1 76 ILE CG1 . Place: HN , , , constructed for donor 1 77 PHE N . Place: HA , , , constructed for donor 1 77 PHE CA . Place: HB1 ,HB2 , , constructed for donor 1 77 PHE CB . Place: HD1 , , , constructed for donor 1 77 PHE CD1 . Place: HD2 , , , constructed for donor 1 77 PHE CD2 . Place: HE1 , , , constructed for donor 1 77 PHE CE1 . Place: HE2 , , , constructed for donor 1 77 PHE CE2 . Place: HZ , , , constructed for donor 1 77 PHE CZ . Place: HN , , , constructed for donor 1 78 ILE N . Place: HA , , , constructed for donor 1 78 ILE CA . Place: HB , , , constructed for donor 1 78 ILE CB . Place: HG11 ,HG12 , , constructed for donor 1 78 ILE CG1 . Place: HN , , , constructed for donor 1 79 ILE N . Place: HA , , , constructed for donor 1 79 ILE CA . Place: HB , , , constructed for donor 1 79 ILE CB . Place: HG11 ,HG12 , , constructed for donor 1 79 ILE CG1 . Place: HN , , , constructed for donor 1 80 THR N . Place: HA , , , constructed for donor 1 80 THR CA . Place: HB , , , constructed for donor 1 80 THR CB . Place: HN , , , constructed for donor 1 81 GLU N . Place: HA , , , constructed for donor 1 81 GLU CA . Place: HB1 ,HB2 , , constructed for donor 1 81 GLU CB . Place: HG1 ,HG2 , , constructed for donor 1 81 GLU CG . Place: HN , , , constructed for donor 1 82 TYR N . Place: HA , , , constructed for donor 1 82 TYR CA . Place: HB1 ,HB2 , , constructed for donor 1 82 TYR CB . Place: HD1 , , , constructed for donor 1 82 TYR CD1 . Place: HE1 , , , constructed for donor 1 82 TYR CE1 . Place: HD2 , , , constructed for donor 1 82 TYR CD2 . Place: HE2 , , , constructed for donor 1 82 TYR CE2 . Place: HN , , , constructed for donor 1 83 MET N . Place: HA , , , constructed for donor 1 83 MET CA . Place: HB1 ,HB2 , , constructed for donor 1 83 MET CB . Place: HG1 ,HG2 , , constructed for donor 1 83 MET CG . Place: HN , , , constructed for donor 1 84 ALA N . Place: HA , , , constructed for donor 1 84 ALA CA . Place: HN , , , constructed for donor 1 85 ASN N . Place: HA , , , constructed for donor 1 85 ASN CA . Place: HB1 ,HB2 , , constructed for donor 1 85 ASN CB . Place: HN , , , constructed for donor 1 86 GLY N . Place: HA1 ,HA2 , , constructed for donor 1 86 GLY CA . Place: HN , , , constructed for donor 1 87 CYS N . Place: HA , , , constructed for donor 1 87 CYS CA . Place: HB1 ,HB2 , , constructed for donor 1 87 CYS CB . Place: HN , , , constructed for donor 1 88 LEU N . Place: HA , , , constructed for donor 1 88 LEU CA . Place: HB1 ,HB2 , , constructed for donor 1 88 LEU CB . Place: HG , , , constructed for donor 1 88 LEU CG . Place: HN , , , constructed for donor 1 89 LEU N . Place: HA , , , constructed for donor 1 89 LEU CA . Place: HB1 ,HB2 , , constructed for donor 1 89 LEU CB . Place: HG , , , constructed for donor 1 89 LEU CG . Place: HN , , , constructed for donor 1 90 ASN N . Place: HA , , , constructed for donor 1 90 ASN CA . Place: HB1 ,HB2 , , constructed for donor 1 90 ASN CB . Place: HN , , , constructed for donor 1 91 TYR N . Place: HA , , , constructed for donor 1 91 TYR CA . Place: HB1 ,HB2 , , constructed for donor 1 91 TYR CB . Place: HD1 , , , constructed for donor 1 91 TYR CD1 . Place: HE1 , , , constructed for donor 1 91 TYR CE1 . Place: HD2 , , , constructed for donor 1 91 TYR CD2 . Place: HE2 , , , constructed for donor 1 91 TYR CE2 . Place: HN , , , constructed for donor 1 92 LEU N . Place: HA , , , constructed for donor 1 92 LEU CA . Place: HB1 ,HB2 , , constructed for donor 1 92 LEU CB . Place: HG , , , constructed for donor 1 92 LEU CG . Place: HN , , , constructed for donor 1 93 ARG N . Place: HA , , , constructed for donor 1 93 ARG CA . Place: HB1 ,HB2 , , constructed for donor 1 93 ARG CB . Place: HG1 ,HG2 , , constructed for donor 1 93 ARG CG . Place: HD1 ,HD2 , , constructed for donor 1 93 ARG CD . Place: HE , , , constructed for donor 1 93 ARG NE . Place: HN , , , constructed for donor 1 94 GLU N . Place: HA , , , constructed for donor 1 94 GLU CA . Place: HB1 ,HB2 , , constructed for donor 1 94 GLU CB . Place: HG1 ,HG2 , , constructed for donor 1 94 GLU CG . Place: HN , , , constructed for donor 1 95 MET N . Place: HA , , , constructed for donor 1 95 MET CA . Place: HB1 ,HB2 , , constructed for donor 1 95 MET CB . Place: HG1 ,HG2 , , constructed for donor 1 95 MET CG . Place: HN , , , constructed for donor 1 96 ARG N . Place: HA , , , constructed for donor 1 96 ARG CA . Place: HB1 ,HB2 , , constructed for donor 1 96 ARG CB . Place: HG1 ,HG2 , , constructed for donor 1 96 ARG CG . Place: HD1 ,HD2 , , constructed for donor 1 96 ARG CD . Place: HE , , , constructed for donor 1 96 ARG NE . Place: HN , , , constructed for donor 1 97 HIS N . Place: HA , , , constructed for donor 1 97 HIS CA . Place: HB1 ,HB2 , , constructed for donor 1 97 HIS CB . Place: HD2 , , , constructed for donor 1 97 HIS CD2 . Place: HD1 , , , constructed for donor 1 97 HIS ND1 . Place: HE1 , , , constructed for donor 1 97 HIS CE1 . Place: HN , , , constructed for donor 1 98 ARG N . Place: HA , , , constructed for donor 1 98 ARG CA . Place: HB1 ,HB2 , , constructed for donor 1 98 ARG CB . Place: HG1 ,HG2 , , constructed for donor 1 98 ARG CG . Place: HD1 ,HD2 , , constructed for donor 1 98 ARG CD . Place: HE , , , constructed for donor 1 98 ARG NE . Place: HN , , , constructed for donor 1 99 PHE N . Place: HA , , , constructed for donor 1 99 PHE CA . Place: HB1 ,HB2 , , constructed for donor 1 99 PHE CB . Place: HD1 , , , constructed for donor 1 99 PHE CD1 . Place: HD2 , , , constructed for donor 1 99 PHE CD2 . Place: HE1 , , , constructed for donor 1 99 PHE CE1 . Place: HE2 , , , constructed for donor 1 99 PHE CE2 . Place: HZ , , , constructed for donor 1 99 PHE CZ . Place: HN , , , constructed for donor 1 100 GLN N . Place: HA , , , constructed for donor 1 100 GLN CA . Place: HB1 ,HB2 , , constructed for donor 1 100 GLN CB . Place: HG1 ,HG2 , , constructed for donor 1 100 GLN CG . Place: HN , , , constructed for donor 1 101 THR N . Place: HA , , , constructed for donor 1 101 THR CA . Place: HB , , , constructed for donor 1 101 THR CB . Place: HN , , , constructed for donor 1 102 GLN N . Place: HA , , , constructed for donor 1 102 GLN CA . Place: HB1 ,HB2 , , constructed for donor 1 102 GLN CB . Place: HG1 ,HG2 , , constructed for donor 1 102 GLN CG . Place: HN , , , constructed for donor 1 103 GLN N . Place: HA , , , constructed for donor 1 103 GLN CA . Place: HB1 ,HB2 , , constructed for donor 1 103 GLN CB . Place: HG1 ,HG2 , , constructed for donor 1 103 GLN CG . Place: HN , , , constructed for donor 1 104 LEU N . Place: HA , , , constructed for donor 1 104 LEU CA . Place: HB1 ,HB2 , , constructed for donor 1 104 LEU CB . Place: HG , , , constructed for donor 1 104 LEU CG . Place: HN , , , constructed for donor 1 105 LEU N . Place: HA , , , constructed for donor 1 105 LEU CA . Place: HB1 ,HB2 , , constructed for donor 1 105 LEU CB . Place: HG , , , constructed for donor 1 105 LEU CG . Place: HN , , , constructed for donor 1 106 GLU N . Place: HA , , , constructed for donor 1 106 GLU CA . Place: HB1 ,HB2 , , constructed for donor 1 106 GLU CB . Place: HG1 ,HG2 , , constructed for donor 1 106 GLU CG . Place: HN , , , constructed for donor 1 107 MET N . Place: HA , , , constructed for donor 1 107 MET CA . Place: HB1 ,HB2 , , constructed for donor 1 107 MET CB . Place: HG1 ,HG2 , , constructed for donor 1 107 MET CG . Place: HN , , , constructed for donor 1 108 CYS N . Place: HA , , , constructed for donor 1 108 CYS CA . Place: HB1 ,HB2 , , constructed for donor 1 108 CYS CB . Place: HN , , , constructed for donor 1 109 LYS N . Place: HA , , , constructed for donor 1 109 LYS CA . Place: HB1 ,HB2 , , constructed for donor 1 109 LYS CB . Place: HG1 ,HG2 , , constructed for donor 1 109 LYS CG . Place: HD1 ,HD2 , , constructed for donor 1 109 LYS CD . Place: HE1 ,HE2 , , constructed for donor 1 109 LYS CE . Place: HN , , , constructed for donor 1 110 ASP N . Place: HA , , , constructed for donor 1 110 ASP CA . Place: HB1 ,HB2 , , constructed for donor 1 110 ASP CB . Place: HN , , , constructed for donor 1 111 VAL N . Place: HA , , , constructed for donor 1 111 VAL CA . Place: HB , , , constructed for donor 1 111 VAL CB . Place: HN , , , constructed for donor 1 112 CYS N . Place: HA , , , constructed for donor 1 112 CYS CA . Place: HB1 ,HB2 , , constructed for donor 1 112 CYS CB . Place: HN , , , constructed for donor 1 113 GLU N . Place: HA , , , constructed for donor 1 113 GLU CA . Place: HB1 ,HB2 , , constructed for donor 1 113 GLU CB . Place: HG1 ,HG2 , , constructed for donor 1 113 GLU CG . Place: HN , , , constructed for donor 1 114 ALA N . Place: HA , , , constructed for donor 1 114 ALA CA . Place: HN , , , constructed for donor 1 115 MET N . Place: HA , , , constructed for donor 1 115 MET CA . Place: HB1 ,HB2 , , constructed for donor 1 115 MET CB . Place: HG1 ,HG2 , , constructed for donor 1 115 MET CG . Place: HN , , , constructed for donor 1 116 GLU N . Place: HA , , , constructed for donor 1 116 GLU CA . Place: HB1 ,HB2 , , constructed for donor 1 116 GLU CB . Place: HG1 ,HG2 , , constructed for donor 1 116 GLU CG . Place: HN , , , constructed for donor 1 117 TYR N . Place: HA , , , constructed for donor 1 117 TYR CA . Place: HB1 ,HB2 , , constructed for donor 1 117 TYR CB . Place: HD1 , , , constructed for donor 1 117 TYR CD1 . Place: HE1 , , , constructed for donor 1 117 TYR CE1 . Place: HD2 , , , constructed for donor 1 117 TYR CD2 . Place: HE2 , , , constructed for donor 1 117 TYR CE2 . Place: HN , , , constructed for donor 1 118 LEU N . Place: HA , , , constructed for donor 1 118 LEU CA . Place: HB1 ,HB2 , , constructed for donor 1 118 LEU CB . Place: HG , , , constructed for donor 1 118 LEU CG . Place: HN , , , constructed for donor 1 119 GLU N . Place: HA , , , constructed for donor 1 119 GLU CA . Place: HB1 ,HB2 , , constructed for donor 1 119 GLU CB . Place: HG1 ,HG2 , , constructed for donor 1 119 GLU CG . Place: HN , , , constructed for donor 1 120 SER N . Place: HA , , , constructed for donor 1 120 SER CA . Place: HB1 ,HB2 , , constructed for donor 1 120 SER CB . Place: HN , , , constructed for donor 1 121 LYS N . Place: HA , , , constructed for donor 1 121 LYS CA . Place: HB1 ,HB2 , , constructed for donor 1 121 LYS CB . Place: HG1 ,HG2 , , constructed for donor 1 121 LYS CG . Place: HD1 ,HD2 , , constructed for donor 1 121 LYS CD . Place: HE1 ,HE2 , , constructed for donor 1 121 LYS CE . Place: HN , , , constructed for donor 1 122 GLN N . Place: HA , , , constructed for donor 1 122 GLN CA . Place: HB1 ,HB2 , , constructed for donor 1 122 GLN CB . Place: HG1 ,HG2 , , constructed for donor 1 122 GLN CG . Place: HN , , , constructed for donor 1 123 PHE N . Place: HA , , , constructed for donor 1 123 PHE CA . Place: HB1 ,HB2 , , constructed for donor 1 123 PHE CB . Place: HD1 , , , constructed for donor 1 123 PHE CD1 . Place: HD2 , , , constructed for donor 1 123 PHE CD2 . Place: HE1 , , , constructed for donor 1 123 PHE CE1 . Place: HE2 , , , constructed for donor 1 123 PHE CE2 . Place: HZ , , , constructed for donor 1 123 PHE CZ . Place: HN , , , constructed for donor 1 124 LEU N . Place: HA , , , constructed for donor 1 124 LEU CA . Place: HB1 ,HB2 , , constructed for donor 1 124 LEU CB . Place: HG , , , constructed for donor 1 124 LEU CG . Place: HN , , , constructed for donor 1 125 HIS N . Place: HA , , , constructed for donor 1 125 HIS CA . Place: HB1 ,HB2 , , constructed for donor 1 125 HIS CB . Place: HD2 , , , constructed for donor 1 125 HIS CD2 . Place: HD1 , , , constructed for donor 1 125 HIS ND1 . Place: HE1 , , , constructed for donor 1 125 HIS CE1 . Place: HN , , , constructed for donor 1 126 ARG N . Place: HA , , , constructed for donor 1 126 ARG CA . Place: HB1 ,HB2 , , constructed for donor 1 126 ARG CB . Place: HG1 ,HG2 , , constructed for donor 1 126 ARG CG . Place: HD1 ,HD2 , , constructed for donor 1 126 ARG CD . Place: HE , , , constructed for donor 1 126 ARG NE . Place: HN , , , constructed for donor 1 127 ASP N . Place: HA , , , constructed for donor 1 127 ASP CA . Place: HB1 ,HB2 , , constructed for donor 1 127 ASP CB . Place: HN , , , constructed for donor 1 128 LEU N . Place: HA , , , constructed for donor 1 128 LEU CA . Place: HB1 ,HB2 , , constructed for donor 1 128 LEU CB . Place: HG , , , constructed for donor 1 128 LEU CG . Place: HN , , , constructed for donor 1 129 ALA N . Place: HA , , , constructed for donor 1 129 ALA CA . Place: HN , , , constructed for donor 1 130 ALA N . Place: HA , , , constructed for donor 1 130 ALA CA . Place: HN , , , constructed for donor 1 131 ARG N . Place: HA , , , constructed for donor 1 131 ARG CA . Place: HB1 ,HB2 , , constructed for donor 1 131 ARG CB . Place: HG1 ,HG2 , , constructed for donor 1 131 ARG CG . Place: HD1 ,HD2 , , constructed for donor 1 131 ARG CD . Place: HE , , , constructed for donor 1 131 ARG NE . Place: HN , , , constructed for donor 1 132 ASN N . Place: HA , , , constructed for donor 1 132 ASN CA . Place: HB1 ,HB2 , , constructed for donor 1 132 ASN CB . Place: HN , , , constructed for donor 1 133 CYS N . Place: HA , , , constructed for donor 1 133 CYS CA . Place: HB1 ,HB2 , , constructed for donor 1 133 CYS CB . Place: HN , , , constructed for donor 1 134 LEU N . Place: HA , , , constructed for donor 1 134 LEU CA . Place: HB1 ,HB2 , , constructed for donor 1 134 LEU CB . Place: HG , , , constructed for donor 1 134 LEU CG . Place: HN , , , constructed for donor 1 135 VAL N . Place: HA , , , constructed for donor 1 135 VAL CA . Place: HB , , , constructed for donor 1 135 VAL CB . Place: HN , , , constructed for donor 1 136 ASN N . Place: HA , , , constructed for donor 1 136 ASN CA . Place: HB1 ,HB2 , , constructed for donor 1 136 ASN CB . Place: HN , , , constructed for donor 1 137 ASP N . Place: HA , , , constructed for donor 1 137 ASP CA . Place: HB1 ,HB2 , , constructed for donor 1 137 ASP CB . Place: HN , , , constructed for donor 1 138 GLN N . Place: HA , , , constructed for donor 1 138 GLN CA . Place: HB1 ,HB2 , , constructed for donor 1 138 GLN CB . Place: HG1 ,HG2 , , constructed for donor 1 138 GLN CG . Place: HN , , , constructed for donor 1 139 GLY N . Place: HA1 ,HA2 , , constructed for donor 1 139 GLY CA . Place: HN , , , constructed for donor 1 140 VAL N . Place: HA , , , constructed for donor 1 140 VAL CA . Place: HB , , , constructed for donor 1 140 VAL CB . Place: HN , , , constructed for donor 1 141 VAL N . Place: HA , , , constructed for donor 1 141 VAL CA . Place: HB , , , constructed for donor 1 141 VAL CB . Place: HN , , , constructed for donor 1 142 LYS N . Place: HA , , , constructed for donor 1 142 LYS CA . Place: HB1 ,HB2 , , constructed for donor 1 142 LYS CB . Place: HG1 ,HG2 , , constructed for donor 1 142 LYS CG . Place: HD1 ,HD2 , , constructed for donor 1 142 LYS CD . Place: HE1 ,HE2 , , constructed for donor 1 142 LYS CE . Place: HN , , , constructed for donor 1 143 VAL N . Place: HA , , , constructed for donor 1 143 VAL CA . Place: HB , , , constructed for donor 1 143 VAL CB . Place: HN , , , constructed for donor 1 144 SER N . Place: HA , , , constructed for donor 1 144 SER CA . Place: HB1 ,HB2 , , constructed for donor 1 144 SER CB . Place: HN , , , constructed for donor 1 145 ASP N . Place: HA , , , constructed for donor 1 145 ASP CA . Place: HB1 ,HB2 , , constructed for donor 1 145 ASP CB . Place: HN , , , constructed for donor 1 146 PHE N . Place: HA , , , constructed for donor 1 146 PHE CA . Place: HB1 ,HB2 , , constructed for donor 1 146 PHE CB . Place: HD1 , , , constructed for donor 1 146 PHE CD1 . Place: HD2 , , , constructed for donor 1 146 PHE CD2 . Place: HE1 , , , constructed for donor 1 146 PHE CE1 . Place: HE2 , , , constructed for donor 1 146 PHE CE2 . Place: HZ , , , constructed for donor 1 146 PHE CZ . Place: HN , , , constructed for donor 1 147 GLY N . Place: HA1 ,HA2 , , constructed for donor 1 147 GLY CA . Place: HN , , , constructed for donor 1 148 LEU N . Place: HA , , , constructed for donor 1 148 LEU CA . Place: HB1 ,HB2 , , constructed for donor 1 148 LEU CB . Place: HG , , , constructed for donor 1 148 LEU CG . Place: HN , , , constructed for donor 1 149 SER N . Place: HA , , , constructed for donor 1 149 SER CA . Place: HB1 ,HB2 , , constructed for donor 1 149 SER CB . Place: HN , , , constructed for donor 1 150 ARG N . Place: HA , , , constructed for donor 1 150 ARG CA . Place: HB1 ,HB2 , , constructed for donor 1 150 ARG CB . Place: HG1 ,HG2 , , constructed for donor 1 150 ARG CG . Place: HD1 ,HD2 , , constructed for donor 1 150 ARG CD . Place: HE , , , constructed for donor 1 150 ARG NE . Place: HN , , , constructed for donor 1 151 TYR N . Place: HA , , , constructed for donor 1 151 TYR CA . Place: HB1 ,HB2 , , constructed for donor 1 151 TYR CB . Place: HD1 , , , constructed for donor 1 151 TYR CD1 . Place: HE1 , , , constructed for donor 1 151 TYR CE1 . Place: HD2 , , , constructed for donor 1 151 TYR CD2 . Place: HE2 , , , constructed for donor 1 151 TYR CE2 . Place: HN , , , constructed for donor 1 152 VAL N . Place: HA , , , constructed for donor 1 152 VAL CA . Place: HB , , , constructed for donor 1 152 VAL CB . Place: HN , , , constructed for donor 1 153 LEU N . Place: HA , , , constructed for donor 1 153 LEU CA . Place: HB1 ,HB2 , , constructed for donor 1 153 LEU CB . Place: HG , , , constructed for donor 1 153 LEU CG . Place: HN , , , constructed for donor 1 154 ASP N . Place: HA , , , constructed for donor 1 154 ASP CA . Place: HB1 ,HB2 , , constructed for donor 1 154 ASP CB . Place: HN , , , constructed for donor 1 155 ASP N . Place: HA , , , constructed for donor 1 155 ASP CA . Place: HB1 ,HB2 , , constructed for donor 1 155 ASP CB . Place: HN , , , constructed for donor 1 156 GLU N . Place: HA , , , constructed for donor 1 156 GLU CA . Place: HB1 ,HB2 , , constructed for donor 1 156 GLU CB . Place: HG1 ,HG2 , , constructed for donor 1 156 GLU CG . Place: HN , , , constructed for donor 1 157 TYR N . Place: HA , , , constructed for donor 1 157 TYR CA . Place: HB1 ,HB2 , , constructed for donor 1 157 TYR CB . Place: HD1 , , , constructed for donor 1 157 TYR CD1 . Place: HE1 , , , constructed for donor 1 157 TYR CE1 . Place: HD2 , , , constructed for donor 1 157 TYR CD2 . Place: HE2 , , , constructed for donor 1 157 TYR CE2 . Place: HN , , , constructed for donor 1 158 THR N . Place: HA , , , constructed for donor 1 158 THR CA . Place: HB , , , constructed for donor 1 158 THR CB . Place: HN , , , constructed for donor 1 159 SER N . Place: HA , , , constructed for donor 1 159 SER CA . Place: HB1 ,HB2 , , constructed for donor 1 159 SER CB . Place: HN , , , constructed for donor 1 160 SER N . Place: HA , , , constructed for donor 1 160 SER CA . Place: HB1 ,HB2 , , constructed for donor 1 160 SER CB . Place: HN , , , constructed for donor 1 161 VAL N . Place: HA , , , constructed for donor 1 161 VAL CA . Place: HB , , , constructed for donor 1 161 VAL CB . Place: HN , , , constructed for donor 1 162 GLY N . Place: HA1 ,HA2 , , constructed for donor 1 162 GLY CA . Place: HN , , , constructed for donor 1 163 SER N . Place: HA , , , constructed for donor 1 163 SER CA . Place: HB1 ,HB2 , , constructed for donor 1 163 SER CB . Place: HN , , , constructed for donor 1 164 LYS N . Place: HA , , , constructed for donor 1 164 LYS CA . Place: HB1 ,HB2 , , constructed for donor 1 164 LYS CB . Place: HG1 ,HG2 , , constructed for donor 1 164 LYS CG . Place: HD1 ,HD2 , , constructed for donor 1 164 LYS CD . Place: HE1 ,HE2 , , constructed for donor 1 164 LYS CE . Place: HN , , , constructed for donor 1 165 PHE N . Place: HA , , , constructed for donor 1 165 PHE CA . Place: HB1 ,HB2 , , constructed for donor 1 165 PHE CB . Place: HD1 , , , constructed for donor 1 165 PHE CD1 . Place: HD2 , , , constructed for donor 1 165 PHE CD2 . Place: HE1 , , , constructed for donor 1 165 PHE CE1 . Place: HE2 , , , constructed for donor 1 165 PHE CE2 . Place: HZ , , , constructed for donor 1 165 PHE CZ . Place: HD1 ,HD2 , , constructed for donor 1 166 PRO CD . Place: HA , , , constructed for donor 1 166 PRO CA . Place: HB1 ,HB2 , , constructed for donor 1 166 PRO CB . Place: HG1 ,HG2 , , constructed for donor 1 166 PRO CG . Place: HN , , , constructed for donor 1 167 VAL N . Place: HA , , , constructed for donor 1 167 VAL CA . Place: HB , , , constructed for donor 1 167 VAL CB . Place: HN , , , constructed for donor 1 168 ARG N . Place: HA , , , constructed for donor 1 168 ARG CA . Place: HB1 ,HB2 , , constructed for donor 1 168 ARG CB . Place: HG1 ,HG2 , , constructed for donor 1 168 ARG CG . Place: HD1 ,HD2 , , constructed for donor 1 168 ARG CD . Place: HE , , , constructed for donor 1 168 ARG NE . Place: HN , , , constructed for donor 1 169 TRP N . Place: HA , , , constructed for donor 1 169 TRP CA . Place: HB1 ,HB2 , , constructed for donor 1 169 TRP CB . Place: HE3 , , , constructed for donor 1 169 TRP CE3 . Place: HD1 , , , constructed for donor 1 169 TRP CD1 . Place: HE1 , , , constructed for donor 1 169 TRP NE1 . Place: HZ2 , , , constructed for donor 1 169 TRP CZ2 . Place: HZ3 , , , constructed for donor 1 169 TRP CZ3 . Place: HH2 , , , constructed for donor 1 169 TRP CH2 . Place: HN , , , constructed for donor 1 170 SER N . Place: HA , , , constructed for donor 1 170 SER CA . Place: HB1 ,HB2 , , constructed for donor 1 170 SER CB . Place: HD1 ,HD2 , , constructed for donor 1 171 PRO CD . Place: HA , , , constructed for donor 1 171 PRO CA . Place: HB1 ,HB2 , , constructed for donor 1 171 PRO CB . Place: HG1 ,HG2 , , constructed for donor 1 171 PRO CG . Place: HD1 ,HD2 , , constructed for donor 1 172 PRO CD . Place: HA , , , constructed for donor 1 172 PRO CA . Place: HB1 ,HB2 , , constructed for donor 1 172 PRO CB . Place: HG1 ,HG2 , , constructed for donor 1 172 PRO CG . Place: HN , , , constructed for donor 1 173 GLU N . Place: HA , , , constructed for donor 1 173 GLU CA . Place: HB1 ,HB2 , , constructed for donor 1 173 GLU CB . Place: HG1 ,HG2 , , constructed for donor 1 173 GLU CG . Place: HN , , , constructed for donor 1 174 VAL N . Place: HA , , , constructed for donor 1 174 VAL CA . Place: HB , , , constructed for donor 1 174 VAL CB . Place: HN , , , constructed for donor 1 175 LEU N . Place: HA , , , constructed for donor 1 175 LEU CA . Place: HB1 ,HB2 , , constructed for donor 1 175 LEU CB . Place: HG , , , constructed for donor 1 175 LEU CG . Place: HN , , , constructed for donor 1 176 MET N . Place: HA , , , constructed for donor 1 176 MET CA . Place: HB1 ,HB2 , , constructed for donor 1 176 MET CB . Place: HG1 ,HG2 , , constructed for donor 1 176 MET CG . Place: HN , , , constructed for donor 1 177 TYR N . Place: HA , , , constructed for donor 1 177 TYR CA . Place: HB1 ,HB2 , , constructed for donor 1 177 TYR CB . Place: HD1 , , , constructed for donor 1 177 TYR CD1 . Place: HE1 , , , constructed for donor 1 177 TYR CE1 . Place: HD2 , , , constructed for donor 1 177 TYR CD2 . Place: HE2 , , , constructed for donor 1 177 TYR CE2 . Place: HN , , , constructed for donor 1 178 SER N . Place: HA , , , constructed for donor 1 178 SER CA . Place: HB1 ,HB2 , , constructed for donor 1 178 SER CB . Place: HN , , , constructed for donor 1 179 LYS N . Place: HA , , , constructed for donor 1 179 LYS CA . Place: HB1 ,HB2 , , constructed for donor 1 179 LYS CB . Place: HG1 ,HG2 , , constructed for donor 1 179 LYS CG . Place: HD1 ,HD2 , , constructed for donor 1 179 LYS CD . Place: HE1 ,HE2 , , constructed for donor 1 179 LYS CE . Place: HN , , , constructed for donor 1 180 PHE N . Place: HA , , , constructed for donor 1 180 PHE CA . Place: HB1 ,HB2 , , constructed for donor 1 180 PHE CB . Place: HD1 , , , constructed for donor 1 180 PHE CD1 . Place: HD2 , , , constructed for donor 1 180 PHE CD2 . Place: HE1 , , , constructed for donor 1 180 PHE CE1 . Place: HE2 , , , constructed for donor 1 180 PHE CE2 . Place: HZ , , , constructed for donor 1 180 PHE CZ . Place: HN , , , constructed for donor 1 181 SER N . Place: HA , , , constructed for donor 1 181 SER CA . Place: HB1 ,HB2 , , constructed for donor 1 181 SER CB . Place: HN , , , constructed for donor 1 182 SER N . Place: HA , , , constructed for donor 1 182 SER CA . Place: HB1 ,HB2 , , constructed for donor 1 182 SER CB . Place: HN , , , constructed for donor 1 183 LYS N . Place: HA , , , constructed for donor 1 183 LYS CA . Place: HB1 ,HB2 , , constructed for donor 1 183 LYS CB . Place: HG1 ,HG2 , , constructed for donor 1 183 LYS CG . Place: HD1 ,HD2 , , constructed for donor 1 183 LYS CD . Place: HE1 ,HE2 , , constructed for donor 1 183 LYS CE . Place: HN , , , constructed for donor 1 184 SER N . Place: HA , , , constructed for donor 1 184 SER CA . Place: HB1 ,HB2 , , constructed for donor 1 184 SER CB . Place: HN , , , constructed for donor 1 185 ASP N . Place: HA , , , constructed for donor 1 185 ASP CA . Place: HB1 ,HB2 , , constructed for donor 1 185 ASP CB . Place: HN , , , constructed for donor 1 186 ILE N . Place: HA , , , constructed for donor 1 186 ILE CA . Place: HB , , , constructed for donor 1 186 ILE CB . Place: HG11 ,HG12 , , constructed for donor 1 186 ILE CG1 . Place: HN , , , constructed for donor 1 187 TRP N . Place: HA , , , constructed for donor 1 187 TRP CA . Place: HB1 ,HB2 , , constructed for donor 1 187 TRP CB . Place: HE3 , , , constructed for donor 1 187 TRP CE3 . Place: HD1 , , , constructed for donor 1 187 TRP CD1 . Place: HE1 , , , constructed for donor 1 187 TRP NE1 . Place: HZ2 , , , constructed for donor 1 187 TRP CZ2 . Place: HZ3 , , , constructed for donor 1 187 TRP CZ3 . Place: HH2 , , , constructed for donor 1 187 TRP CH2 . Place: HN , , , constructed for donor 1 188 ALA N . Place: HA , , , constructed for donor 1 188 ALA CA . Place: HN , , , constructed for donor 1 189 PHE N . Place: HA , , , constructed for donor 1 189 PHE CA . Place: HB1 ,HB2 , , constructed for donor 1 189 PHE CB . Place: HD1 , , , constructed for donor 1 189 PHE CD1 . Place: HD2 , , , constructed for donor 1 189 PHE CD2 . Place: HE1 , , , constructed for donor 1 189 PHE CE1 . Place: HE2 , , , constructed for donor 1 189 PHE CE2 . Place: HZ , , , constructed for donor 1 189 PHE CZ . Place: HN , , , constructed for donor 1 190 GLY N . Place: HA1 ,HA2 , , constructed for donor 1 190 GLY CA . Place: HN , , , constructed for donor 1 191 VAL N . Place: HA , , , constructed for donor 1 191 VAL CA . Place: HB , , , constructed for donor 1 191 VAL CB . Place: HN , , , constructed for donor 1 192 LEU N . Place: HA , , , constructed for donor 1 192 LEU CA . Place: HB1 ,HB2 , , constructed for donor 1 192 LEU CB . Place: HG , , , constructed for donor 1 192 LEU CG . Place: HN , , , constructed for donor 1 193 MET N . Place: HA , , , constructed for donor 1 193 MET CA . Place: HB1 ,HB2 , , constructed for donor 1 193 MET CB . Place: HG1 ,HG2 , , constructed for donor 1 193 MET CG . Place: HN , , , constructed for donor 1 194 TRP N . Place: HA , , , constructed for donor 1 194 TRP CA . Place: HB1 ,HB2 , , constructed for donor 1 194 TRP CB . Place: HE3 , , , constructed for donor 1 194 TRP CE3 . Place: HD1 , , , constructed for donor 1 194 TRP CD1 . Place: HE1 , , , constructed for donor 1 194 TRP NE1 . Place: HZ2 , , , constructed for donor 1 194 TRP CZ2 . Place: HZ3 , , , constructed for donor 1 194 TRP CZ3 . Place: HH2 , , , constructed for donor 1 194 TRP CH2 . Place: HN , , , constructed for donor 1 195 GLU N . Place: HA , , , constructed for donor 1 195 GLU CA . Place: HB1 ,HB2 , , constructed for donor 1 195 GLU CB . Place: HG1 ,HG2 , , constructed for donor 1 195 GLU CG . Place: HN , , , constructed for donor 1 196 ILE N . Place: HA , , , constructed for donor 1 196 ILE CA . Place: HB , , , constructed for donor 1 196 ILE CB . Place: HG11 ,HG12 , , constructed for donor 1 196 ILE CG1 . Place: HN , , , constructed for donor 1 197 TYR N . Place: HA , , , constructed for donor 1 197 TYR CA . Place: HB1 ,HB2 , , constructed for donor 1 197 TYR CB . Place: HD1 , , , constructed for donor 1 197 TYR CD1 . Place: HE1 , , , constructed for donor 1 197 TYR CE1 . Place: HD2 , , , constructed for donor 1 197 TYR CD2 . Place: HE2 , , , constructed for donor 1 197 TYR CE2 . Place: HN , , , constructed for donor 1 198 SER N . Place: HA , , , constructed for donor 1 198 SER CA . Place: HB1 ,HB2 , , constructed for donor 1 198 SER CB . Place: HN , , , constructed for donor 1 199 LEU N . Place: HA , , , constructed for donor 1 199 LEU CA . Place: HB1 ,HB2 , , constructed for donor 1 199 LEU CB . Place: HG , , , constructed for donor 1 199 LEU CG . Place: HN , , , constructed for donor 1 200 GLY N . Place: HA1 ,HA2 , , constructed for donor 1 200 GLY CA . Place: HN , , , constructed for donor 1 201 LYS N . Place: HA , , , constructed for donor 1 201 LYS CA . Place: HB1 ,HB2 , , constructed for donor 1 201 LYS CB . Place: HG1 ,HG2 , , constructed for donor 1 201 LYS CG . Place: HD1 ,HD2 , , constructed for donor 1 201 LYS CD . Place: HE1 ,HE2 , , constructed for donor 1 201 LYS CE . Place: HN , , , constructed for donor 1 202 MET N . Place: HA , , , constructed for donor 1 202 MET CA . Place: HB1 ,HB2 , , constructed for donor 1 202 MET CB . Place: HG1 ,HG2 , , constructed for donor 1 202 MET CG . Place: HD1 ,HD2 , , constructed for donor 1 203 PRO CD . Place: HA , , , constructed for donor 1 203 PRO CA . Place: HB1 ,HB2 , , constructed for donor 1 203 PRO CB . Place: HG1 ,HG2 , , constructed for donor 1 203 PRO CG . Place: HN , , , constructed for donor 1 204 TYR N . Place: HA , , , constructed for donor 1 204 TYR CA . Place: HB1 ,HB2 , , constructed for donor 1 204 TYR CB . Place: HD1 , , , constructed for donor 1 204 TYR CD1 . Place: HE1 , , , constructed for donor 1 204 TYR CE1 . Place: HD2 , , , constructed for donor 1 204 TYR CD2 . Place: HE2 , , , constructed for donor 1 204 TYR CE2 . Place: HN , , , constructed for donor 1 205 GLU N . Place: HA , , , constructed for donor 1 205 GLU CA . Place: HB1 ,HB2 , , constructed for donor 1 205 GLU CB . Place: HG1 ,HG2 , , constructed for donor 1 205 GLU CG . Place: HN , , , constructed for donor 1 206 ARG N . Place: HA , , , constructed for donor 1 206 ARG CA . Place: HB1 ,HB2 , , constructed for donor 1 206 ARG CB . Place: HG1 ,HG2 , , constructed for donor 1 206 ARG CG . Place: HD1 ,HD2 , , constructed for donor 1 206 ARG CD . Place: HE , , , constructed for donor 1 206 ARG NE . Place: HN , , , constructed for donor 1 207 PHE N . Place: HA , , , constructed for donor 1 207 PHE CA . Place: HB1 ,HB2 , , constructed for donor 1 207 PHE CB . Place: HD1 , , , constructed for donor 1 207 PHE CD1 . Place: HD2 , , , constructed for donor 1 207 PHE CD2 . Place: HE1 , , , constructed for donor 1 207 PHE CE1 . Place: HE2 , , , constructed for donor 1 207 PHE CE2 . Place: HZ , , , constructed for donor 1 207 PHE CZ . Place: HN , , , constructed for donor 1 208 THR N . Place: HA , , , constructed for donor 1 208 THR CA . Place: HB , , , constructed for donor 1 208 THR CB . Place: HN , , , constructed for donor 1 209 ASN N . Place: HA , , , constructed for donor 1 209 ASN CA . Place: HB1 ,HB2 , , constructed for donor 1 209 ASN CB . Place: HN , , , constructed for donor 1 210 SER N . Place: HA , , , constructed for donor 1 210 SER CA . Place: HB1 ,HB2 , , constructed for donor 1 210 SER CB . Place: HN , , , constructed for donor 1 211 GLU N . Place: HA , , , constructed for donor 1 211 GLU CA . Place: HB1 ,HB2 , , constructed for donor 1 211 GLU CB . Place: HG1 ,HG2 , , constructed for donor 1 211 GLU CG . Place: HN , , , constructed for donor 1 212 THR N . Place: HA , , , constructed for donor 1 212 THR CA . Place: HB , , , constructed for donor 1 212 THR CB . Place: HN , , , constructed for donor 1 213 ALA N . Place: HA , , , constructed for donor 1 213 ALA CA . Place: HN , , , constructed for donor 1 214 GLU N . Place: HA , , , constructed for donor 1 214 GLU CA . Place: HB1 ,HB2 , , constructed for donor 1 214 GLU CB . Place: HG1 ,HG2 , , constructed for donor 1 214 GLU CG . Place: HN , , , constructed for donor 1 215 HIS N . Place: HA , , , constructed for donor 1 215 HIS CA . Place: HB1 ,HB2 , , constructed for donor 1 215 HIS CB . Place: HD2 , , , constructed for donor 1 215 HIS CD2 . Place: HD1 , , , constructed for donor 1 215 HIS ND1 . Place: HE1 , , , constructed for donor 1 215 HIS CE1 . Place: HN , , , constructed for donor 1 216 ILE N . Place: HA , , , constructed for donor 1 216 ILE CA . Place: HB , , , constructed for donor 1 216 ILE CB . Place: HG11 ,HG12 , , constructed for donor 1 216 ILE CG1 . Place: HN , , , constructed for donor 1 217 ALA N . Place: HA , , , constructed for donor 1 217 ALA CA . Place: HN , , , constructed for donor 1 218 GLN N . Place: HA , , , constructed for donor 1 218 GLN CA . Place: HB1 ,HB2 , , constructed for donor 1 218 GLN CB . Place: HG1 ,HG2 , , constructed for donor 1 218 GLN CG . Place: HN , , , constructed for donor 1 219 GLY N . Place: HA1 ,HA2 , , constructed for donor 1 219 GLY CA . Place: HN , , , constructed for donor 1 220 LEU N . Place: HA , , , constructed for donor 1 220 LEU CA . Place: HB1 ,HB2 , , constructed for donor 1 220 LEU CB . Place: HG , , , constructed for donor 1 220 LEU CG . Place: HN , , , constructed for donor 1 221 ARG N . Place: HA , , , constructed for donor 1 221 ARG CA . Place: HB1 ,HB2 , , constructed for donor 1 221 ARG CB . Place: HG1 ,HG2 , , constructed for donor 1 221 ARG CG . Place: HD1 ,HD2 , , constructed for donor 1 221 ARG CD . Place: HE , , , constructed for donor 1 221 ARG NE . Place: HN , , , constructed for donor 1 222 LEU N . Place: HA , , , constructed for donor 1 222 LEU CA . Place: HB1 ,HB2 , , constructed for donor 1 222 LEU CB . Place: HG , , , constructed for donor 1 222 LEU CG . Place: HN , , , constructed for donor 1 223 TYR N . Place: HA , , , constructed for donor 1 223 TYR CA . Place: HB1 ,HB2 , , constructed for donor 1 223 TYR CB . Place: HD1 , , , constructed for donor 1 223 TYR CD1 . Place: HE1 , , , constructed for donor 1 223 TYR CE1 . Place: HD2 , , , constructed for donor 1 223 TYR CD2 . Place: HE2 , , , constructed for donor 1 223 TYR CE2 . Place: HN , , , constructed for donor 1 224 ARG N . Place: HA , , , constructed for donor 1 224 ARG CA . Place: HB1 ,HB2 , , constructed for donor 1 224 ARG CB . Place: HG1 ,HG2 , , constructed for donor 1 224 ARG CG . Place: HD1 ,HD2 , , constructed for donor 1 224 ARG CD . Place: HE , , , constructed for donor 1 224 ARG NE . Place: HD1 ,HD2 , , constructed for donor 1 225 PRO CD . Place: HA , , , constructed for donor 1 225 PRO CA . Place: HB1 ,HB2 , , constructed for donor 1 225 PRO CB . Place: HG1 ,HG2 , , constructed for donor 1 225 PRO CG . Place: HN , , , constructed for donor 1 226 HIS N . Place: HA , , , constructed for donor 1 226 HIS CA . Place: HB1 ,HB2 , , constructed for donor 1 226 HIS CB . Place: HD2 , , , constructed for donor 1 226 HIS CD2 . Place: HD1 , , , constructed for donor 1 226 HIS ND1 . Place: HE1 , , , constructed for donor 1 226 HIS CE1 . Place: HN , , , constructed for donor 1 227 LEU N . Place: HA , , , constructed for donor 1 227 LEU CA . Place: HB1 ,HB2 , , constructed for donor 1 227 LEU CB . Place: HG , , , constructed for donor 1 227 LEU CG . Place: HN , , , constructed for donor 1 228 ALA N . Place: HA , , , constructed for donor 1 228 ALA CA . Place: HN , , , constructed for donor 1 229 SER N . Place: HA , , , constructed for donor 1 229 SER CA . Place: HB1 ,HB2 , , constructed for donor 1 229 SER CB . Place: HN , , , constructed for donor 1 230 GLU N . Place: HA , , , constructed for donor 1 230 GLU CA . Place: HB1 ,HB2 , , constructed for donor 1 230 GLU CB . Place: HG1 ,HG2 , , constructed for donor 1 230 GLU CG . Place: HN , , , constructed for donor 1 231 LYS N . Place: HA , , , constructed for donor 1 231 LYS CA . Place: HB1 ,HB2 , , constructed for donor 1 231 LYS CB . Place: HG1 ,HG2 , , constructed for donor 1 231 LYS CG . Place: HD1 ,HD2 , , constructed for donor 1 231 LYS CD . Place: HE1 ,HE2 , , constructed for donor 1 231 LYS CE . Place: HN , , , constructed for donor 1 232 VAL N . Place: HA , , , constructed for donor 1 232 VAL CA . Place: HB , , , constructed for donor 1 232 VAL CB . Place: HN , , , constructed for donor 1 233 TYR N . Place: HA , , , constructed for donor 1 233 TYR CA . Place: HB1 ,HB2 , , constructed for donor 1 233 TYR CB . Place: HD1 , , , constructed for donor 1 233 TYR CD1 . Place: HE1 , , , constructed for donor 1 233 TYR CE1 . Place: HD2 , , , constructed for donor 1 233 TYR CD2 . Place: HE2 , , , constructed for donor 1 233 TYR CE2 . Place: HN , , , constructed for donor 1 234 THR N . Place: HA , , , constructed for donor 1 234 THR CA . Place: HB , , , constructed for donor 1 234 THR CB . Place: HN , , , constructed for donor 1 235 ILE N . Place: HA , , , constructed for donor 1 235 ILE CA . Place: HB , , , constructed for donor 1 235 ILE CB . Place: HG11 ,HG12 , , constructed for donor 1 235 ILE CG1 . Place: HN , , , constructed for donor 1 236 MET N . Place: HA , , , constructed for donor 1 236 MET CA . Place: HB1 ,HB2 , , constructed for donor 1 236 MET CB . Place: HG1 ,HG2 , , constructed for donor 1 236 MET CG . Place: HN , , , constructed for donor 1 237 TYR N . Place: HA , , , constructed for donor 1 237 TYR CA . Place: HB1 ,HB2 , , constructed for donor 1 237 TYR CB . Place: HD1 , , , constructed for donor 1 237 TYR CD1 . Place: HE1 , , , constructed for donor 1 237 TYR CE1 . Place: HD2 , , , constructed for donor 1 237 TYR CD2 . Place: HE2 , , , constructed for donor 1 237 TYR CE2 . Place: HN , , , constructed for donor 1 238 SER N . Place: HA , , , constructed for donor 1 238 SER CA . Place: HB1 ,HB2 , , constructed for donor 1 238 SER CB . Place: HN , , , constructed for donor 1 239 CYS N . Place: HA , , , constructed for donor 1 239 CYS CA . Place: HB1 ,HB2 , , constructed for donor 1 239 CYS CB . Place: HN , , , constructed for donor 1 240 TRP N . Place: HA , , , constructed for donor 1 240 TRP CA . Place: HB1 ,HB2 , , constructed for donor 1 240 TRP CB . Place: HE3 , , , constructed for donor 1 240 TRP CE3 . Place: HD1 , , , constructed for donor 1 240 TRP CD1 . Place: HE1 , , , constructed for donor 1 240 TRP NE1 . Place: HZ2 , , , constructed for donor 1 240 TRP CZ2 . Place: HZ3 , , , constructed for donor 1 240 TRP CZ3 . Place: HH2 , , , constructed for donor 1 240 TRP CH2 . Place: HN , , , constructed for donor 1 241 HIS N . Place: HA , , , constructed for donor 1 241 HIS CA . Place: HB1 ,HB2 , , constructed for donor 1 241 HIS CB . Place: HD2 , , , constructed for donor 1 241 HIS CD2 . Place: HD1 , , , constructed for donor 1 241 HIS ND1 . Place: HE1 , , , constructed for donor 1 241 HIS CE1 . Place: HN , , , constructed for donor 1 242 GLU N . Place: HA , , , constructed for donor 1 242 GLU CA . Place: HB1 ,HB2 , , constructed for donor 1 242 GLU CB . Place: HG1 ,HG2 , , constructed for donor 1 242 GLU CG . Place: HN , , , constructed for donor 1 243 LYS N . Place: HA , , , constructed for donor 1 243 LYS CA . Place: HB1 ,HB2 , , constructed for donor 1 243 LYS CB . Place: HG1 ,HG2 , , constructed for donor 1 243 LYS CG . Place: HD1 ,HD2 , , constructed for donor 1 243 LYS CD . Place: HE1 ,HE2 , , constructed for donor 1 243 LYS CE . Place: HN , , , constructed for donor 1 244 ALA N . Place: HA , , , constructed for donor 1 244 ALA CA . Place: HN , , , constructed for donor 1 245 ASP N . Place: HA , , , constructed for donor 1 245 ASP CA . Place: HB1 ,HB2 , , constructed for donor 1 245 ASP CB . Place: HN , , , constructed for donor 1 246 GLU N . Place: HA , , , constructed for donor 1 246 GLU CA . Place: HB1 ,HB2 , , constructed for donor 1 246 GLU CB . Place: HG1 ,HG2 , , constructed for donor 1 246 GLU CG . Place: HN , , , constructed for donor 1 247 ARG N . Place: HA , , , constructed for donor 1 247 ARG CA . Place: HB1 ,HB2 , , constructed for donor 1 247 ARG CB . Place: HG1 ,HG2 , , constructed for donor 1 247 ARG CG . Place: HD1 ,HD2 , , constructed for donor 1 247 ARG CD . Place: HE , , , constructed for donor 1 247 ARG NE . Place: HD1 ,HD2 , , constructed for donor 1 248 PRO CD . Place: HA , , , constructed for donor 1 248 PRO CA . Place: HB1 ,HB2 , , constructed for donor 1 248 PRO CB . Place: HG1 ,HG2 , , constructed for donor 1 248 PRO CG . Place: HN , , , constructed for donor 1 249 THR N . Place: HA , , , constructed for donor 1 249 THR CA . Place: HB , , , constructed for donor 1 249 THR CB . Place: HN , , , constructed for donor 1 250 PHE N . Place: HA , , , constructed for donor 1 250 PHE CA . Place: HB1 ,HB2 , , constructed for donor 1 250 PHE CB . Place: HD1 , , , constructed for donor 1 250 PHE CD1 . Place: HD2 , , , constructed for donor 1 250 PHE CD2 . Place: HE1 , , , constructed for donor 1 250 PHE CE1 . Place: HE2 , , , constructed for donor 1 250 PHE CE2 . Place: HZ , , , constructed for donor 1 250 PHE CZ . Place: HN , , , constructed for donor 1 251 LYS N . Place: HA , , , constructed for donor 1 251 LYS CA . Place: HB1 ,HB2 , , constructed for donor 1 251 LYS CB . Place: HG1 ,HG2 , , constructed for donor 1 251 LYS CG . Place: HD1 ,HD2 , , constructed for donor 1 251 LYS CD . Place: HE1 ,HE2 , , constructed for donor 1 251 LYS CE . Place: HN , , , constructed for donor 1 252 ILE N . Place: HA , , , constructed for donor 1 252 ILE CA . Place: HB , , , constructed for donor 1 252 ILE CB . Place: HG11 ,HG12 , , constructed for donor 1 252 ILE CG1 . Place: HN , , , constructed for donor 1 253 LEU N . Place: HA , , , constructed for donor 1 253 LEU CA . Place: HB1 ,HB2 , , constructed for donor 1 253 LEU CB . Place: HG , , , constructed for donor 1 253 LEU CG . Place: HN , , , constructed for donor 1 254 LEU N . Place: HA , , , constructed for donor 1 254 LEU CA . Place: HB1 ,HB2 , , constructed for donor 1 254 LEU CB . Place: HG , , , constructed for donor 1 254 LEU CG . Place: HN , , , constructed for donor 1 255 SER N . Place: HA , , , constructed for donor 1 255 SER CA . Place: HB1 ,HB2 , , constructed for donor 1 255 SER CB . Place: HN , , , constructed for donor 1 256 ASN N . Place: HA , , , constructed for donor 1 256 ASN CA . Place: HB1 ,HB2 , , constructed for donor 1 256 ASN CB . Place: HN , , , constructed for donor 1 257 ILE N . Place: HA , , , constructed for donor 1 257 ILE CA . Place: HB , , , constructed for donor 1 257 ILE CB . Place: HG11 ,HG12 , , constructed for donor 1 257 ILE CG1 . Place: HN , , , constructed for donor 1 258 LEU N . Place: HA , , , constructed for donor 1 258 LEU CA . Place: HB1 ,HB2 , , constructed for donor 1 258 LEU CB . Place: HG , , , constructed for donor 1 258 LEU CG . Place: HN , , , constructed for donor 1 259 ASP N . Place: HA , , , constructed for donor 1 259 ASP CA . Place: HB1 ,HB2 , , constructed for donor 1 259 ASP CB . Place: HN , , , constructed for donor 1 260 VAL N . Place: HA , , , constructed for donor 1 260 VAL CA . Place: HB , , , constructed for donor 1 260 VAL CB . Place: HN , , , constructed for donor 1 261 MET N . Place: HA , , , constructed for donor 1 261 MET CA . Place: HB1 ,HB2 , , constructed for donor 1 261 MET CB . Place: HG1 ,HG2 , , constructed for donor 1 261 MET CG . Place: HN , , , constructed for donor 1 262 ASP N . Place: HA , , , constructed for donor 1 262 ASP CA . Place: HB1 ,HB2 , , constructed for donor 1 262 ASP CB . Place: HN , , , constructed for donor 1 263 GLU N . Place: HA , , , constructed for donor 1 263 GLU CA . Place: HB1 ,HB2 , , constructed for donor 1 263 GLU CB . Place: HG1 ,HG2 , , constructed for donor 1 263 GLU CG . Place: HN , , , constructed for donor 1 264 GLU N . Place: HA , , , constructed for donor 1 264 GLU CA . Place: HB1 ,HB2 , , constructed for donor 1 264 GLU CB . Place: HG1 ,HG2 , , constructed for donor 1 264 GLU CG . Place: H3 , , , constructed for donor 2 1 B43 C23 . Place: H4 , , , constructed for donor 2 1 B43 C17 . Place: H5 ,H6 , , constructed for donor 2 1 B43 C21 . Place: H7 ,H8 , , constructed for donor 2 1 B43 C20 . Place: H9 ,H10 , , constructed for donor 2 1 B43 C19 . Place: H11 ,H12 , , constructed for donor 2 1 B43 C18 . Place: H13 , , , constructed for donor 2 1 B43 C16 . Place: H14 , , , constructed for donor 2 1 B43 C15 . Place: H15 , , , constructed for donor 2 1 B43 C14 . Place: H16 , , , constructed for donor 2 1 B43 C6 . Place: H17 , , , constructed for donor 2 1 B43 C5 . Place: H18 , , , constructed for donor 2 1 B43 C13 . Place: H19 , , , constructed for donor 2 1 B43 C12 . Place: H20 , , , constructed for donor 2 1 B43 C11 . Place: H21 , , , constructed for donor 2 1 B43 C10 . Place: H22 , , , constructed for donor 2 1 B43 C9 . NBONDX: 383 atom and 0 group interactions within 15.00 A. Spin: HH , , , constructed for donor 1 1 TYR OH . NBONDX: 398 atom and 0 group interactions within 15.00 A. Spin: HG , , , constructed for donor 1 3 SER OG . NBONDX: 2154 atom and 0 group interactions within 15.00 A. Spin: HG21 ,HG22 ,HG23 , constructed for donor 1 6 ILE CG2 . NBONDX: 2409 atom and 0 group interactions within 15.00 A. Spin: HD11 ,HD12 ,HD13 , constructed for donor 1 6 ILE CD1 . NBONDX: 837 atom and 0 group interactions within 15.00 A. Spin: HZ1 ,HZ2 ,HZ3 , constructed for donor 1 9 LYS NZ . NBONDX: 2325 atom and 0 group interactions within 15.00 A. Spin: HD11 ,HD12 ,HD13 , constructed for donor 1 11 LEU CD1 . NBONDX: 2307 atom and 0 group interactions within 15.00 A. Spin: HD21 ,HD22 ,HD23 , constructed for donor 1 11 LEU CD2 . NBONDX: 436 atom and 0 group interactions within 15.00 A. Spin: HG1 , , , constructed for donor 1 12 THR OG1 . NBONDX: 1299 atom and 0 group interactions within 15.00 A. Spin: HG21 ,HG22 ,HG23 , constructed for donor 1 12 THR CG2 . NBONDX: 1290 atom and 0 group interactions within 15.00 A. Spin: HD11 ,HD12 ,HD13 , constructed for donor 1 14 LEU CD1 . NBONDX: 1122 atom and 0 group interactions within 15.00 A. Spin: HD21 ,HD22 ,HD23 , constructed for donor 1 14 LEU CD2 . NBONDX: 1314 atom and 0 group interactions within 15.00 A. Spin: HZ1 ,HZ2 ,HZ3 , constructed for donor 1 15 LYS NZ . NBONDX: 2223 atom and 0 group interactions within 15.00 A. Spin: HD11 ,HD12 ,HD13 , constructed for donor 1 17 LEU CD1 . NBONDX: 1848 atom and 0 group interactions within 15.00 A. Spin: HD21 ,HD22 ,HD23 , constructed for donor 1 17 LEU CD2 . NBONDX: 1228 atom and 0 group interactions within 15.00 A. Spin: HN1 ,HN2 , , constructed for donor 1 19 R02 N . NBONDX: 1575 atom and 0 group interactions within 15.00 A. Spin: HG11 ,HG12 ,HG13 , constructed for donor 1 21 VAL CG1 . NBONDX: 1395 atom and 0 group interactions within 15.00 A. Spin: HG21 ,HG22 ,HG23 , constructed for donor 1 21 VAL CG2 . NBONDX: 2547 atom and 0 group interactions within 15.00 A. Spin: HG11 ,HG12 ,HG13 , constructed for donor 1 22 VAL CG1 . NBONDX: 2514 atom and 0 group interactions within 15.00 A. Spin: HG21 ,HG22 ,HG23 , constructed for donor 1 22 VAL CG2 . NBONDX: 1449 atom and 0 group interactions within 15.00 A. Spin: HZ1 ,HZ2 ,HZ3 , constructed for donor 1 23 LYS NZ . NBONDX: 513 atom and 0 group interactions within 15.00 A. Spin: HH , , , constructed for donor 1 24 TYR OH . NBONDX: 1293 atom and 0 group interactions within 15.00 A. Spin: HZ1 ,HZ2 ,HZ3 , constructed for donor 1 26 LYS NZ . NBONDX: 698 atom and 0 group interactions within 15.00 A. Spin: HH11 ,HH12 , , constructed for donor 1 28 ARG NH1 . NBONDX: 790 atom and 0 group interactions within 15.00 A. Spin: HH21 ,HH22 , , constructed for donor 1 28 ARG NH2 . NBONDX: 422 atom and 0 group interactions within 15.00 A. Spin: HE21 ,HE22 , , constructed for donor 1 30 GLN NE2 . NBONDX: 246 atom and 0 group interactions within 15.00 A. Spin: HH , , , constructed for donor 1 31 TYR OH . NBONDX: 2361 atom and 0 group interactions within 15.00 A. Spin: HG11 ,HG12 ,HG13 , constructed for donor 1 33 VAL CG1 . NBONDX: 2388 atom and 0 group interactions within 15.00 A. Spin: HG21 ,HG22 ,HG23 , constructed for donor 1 33 VAL CG2 . NBONDX: 2835 atom and 0 group interactions within 15.00 A. Spin: HB1 ,HB2 ,HB3 , constructed for donor 1 34 ALA CB . NBONDX: 2826 atom and 0 group interactions within 15.00 A. Spin: HG21 ,HG22 ,HG23 , constructed for donor 1 35 ILE CG2 . NBONDX: 2523 atom and 0 group interactions within 15.00 A. Spin: HD11 ,HD12 ,HD13 , constructed for donor 1 35 ILE CD1 . NBONDX: 3063 atom and 0 group interactions within 15.00 A. Spin: HZ1 ,HZ2 ,HZ3 , constructed for donor 1 36 LYS NZ . NBONDX: 2316 atom and 0 group interactions within 15.00 A. Spin: HE1 ,HE2 ,HE3 , constructed for donor 1 37 MET CE . NBONDX: 2259 atom and 0 group interactions within 15.00 A. Spin: HG21 ,HG22 ,HG23 , constructed for donor 1 38 ILE CG2 . NBONDX: 2820 atom and 0 group interactions within 15.00 A. Spin: HD11 ,HD12 ,HD13 , constructed for donor 1 38 ILE CD1 . NBONDX: 951 atom and 0 group interactions within 15.00 A. Spin: HZ1 ,HZ2 ,HZ3 , constructed for donor 1 39 LYS NZ . NBONDX: 639 atom and 0 group interactions within 15.00 A. Spin: HG , , , constructed for donor 1 42 SER OG . NBONDX: 2649 atom and 0 group interactions within 15.00 A. Spin: HE1 ,HE2 ,HE3 , constructed for donor 1 43 MET CE . NBONDX: 465 atom and 0 group interactions within 15.00 A. Spin: HG , , , constructed for donor 1 44 SER OG . NBONDX: 1875 atom and 0 group interactions within 15.00 A. Spin: HG21 ,HG22 ,HG23 , constructed for donor 1 49 ILE CG2 . NBONDX: 2043 atom and 0 group interactions within 15.00 A. Spin: HD11 ,HD12 ,HD13 , constructed for donor 1 49 ILE CD1 . NBONDX: 2457 atom and 0 group interactions within 15.00 A. Spin: HB1 ,HB2 ,HB3 , constructed for donor 1 52 ALA CB . NBONDX: 1164 atom and 0 group interactions within 15.00 A. Spin: HZ1 ,HZ2 ,HZ3 , constructed for donor 1 53 LYS NZ . NBONDX: 1818 atom and 0 group interactions within 15.00 A. Spin: HG11 ,HG12 ,HG13 , constructed for donor 1 54 VAL CG1 . NBONDX: 1650 atom and 0 group interactions within 15.00 A. Spin: HG21 ,HG22 ,HG23 , constructed for donor 1 54 VAL CG2 . NBONDX: 3081 atom and 0 group interactions within 15.00 A. Spin: HE1 ,HE2 ,HE3 , constructed for donor 1 55 MET CE . NBONDX: 2097 atom and 0 group interactions within 15.00 A. Spin: HE1 ,HE2 ,HE3 , constructed for donor 1 56 MET CE . NBONDX: 928 atom and 0 group interactions within 15.00 A. Spin: HD21 ,HD22 , , constructed for donor 1 57 ASN ND2 . NBONDX: 2490 atom and 0 group interactions within 15.00 A. Spin: HD11 ,HD12 ,HD13 , constructed for donor 1 58 LEU CD1 . NBONDX: 2061 atom and 0 group interactions within 15.00 A. Spin: HD21 ,HD22 ,HD23 , constructed for donor 1 58 LEU CD2 . NBONDX: 501 atom and 0 group interactions within 15.00 A. Spin: HG , , , constructed for donor 1 59 SER OG . NBONDX: 2010 atom and 0 group interactions within 15.00 A. Spin: HZ1 ,HZ2 ,HZ3 , constructed for donor 1 62 LYS NZ . NBONDX: 2604 atom and 0 group interactions within 15.00 A. Spin: HD11 ,HD12 ,HD13 , constructed for donor 1 63 LEU CD1 . NBONDX: 2994 atom and 0 group interactions within 15.00 A. Spin: HD21 ,HD22 ,HD23 , constructed for donor 1 63 LEU CD2 . NBONDX: 3207 atom and 0 group interactions within 15.00 A. Spin: HG11 ,HG12 ,HG13 , constructed for donor 1 64 VAL CG1 . NBONDX: 3150 atom and 0 group interactions within 15.00 A. Spin: HG21 ,HG22 ,HG23 , constructed for donor 1 64 VAL CG2 . NBONDX: 1344 atom and 0 group interactions within 15.00 A. Spin: HE21 ,HE22 , , constructed for donor 1 65 GLN NE2 . NBONDX: 3270 atom and 0 group interactions within 15.00 A. Spin: HD11 ,HD12 ,HD13 , constructed for donor 1 66 LEU CD1 . NBONDX: 2904 atom and 0 group interactions within 15.00 A. Spin: HD21 ,HD22 ,HD23 , constructed for donor 1 66 LEU CD2 . NBONDX: 807 atom and 0 group interactions within 15.00 A. Spin: HH , , , constructed for donor 1 67 TYR OH . NBONDX: 3105 atom and 0 group interactions within 15.00 A. Spin: HG11 ,HG12 ,HG13 , constructed for donor 1 69 VAL CG1 . NBONDX: 2709 atom and 0 group interactions within 15.00 A. Spin: HG21 ,HG22 ,HG23 , constructed for donor 1 69 VAL CG2 . NBONDX: 875 atom and 0 group interactions within 15.00 A. Spin: HG , , , constructed for donor 1 70 CYS SG . NBONDX: 731 atom and 0 group interactions within 15.00 A. Spin: HG1 , , , constructed for donor 1 71 THR OG1 . NBONDX: 2127 atom and 0 group interactions within 15.00 A. Spin: HG21 ,HG22 ,HG23 , constructed for donor 1 71 THR CG2 . NBONDX: 1314 atom and 0 group interactions within 15.00 A. Spin: HZ1 ,HZ2 ,HZ3 , constructed for donor 1 72 LYS NZ . NBONDX: 942 atom and 0 group interactions within 15.00 A. Spin: HE21 ,HE22 , , constructed for donor 1 73 GLN NE2 . NBONDX: 754 atom and 0 group interactions within 15.00 A. Spin: HH11 ,HH12 , , constructed for donor 1 74 ARG NH1 . NBONDX: 852 atom and 0 group interactions within 15.00 A. Spin: HH21 ,HH22 , , constructed for donor 1 74 ARG NH2 . NBONDX: 2406 atom and 0 group interactions within 15.00 A. Spin: HG21 ,HG22 ,HG23 , constructed for donor 1 76 ILE CG2 . NBONDX: 2718 atom and 0 group interactions within 15.00 A. Spin: HD11 ,HD12 ,HD13 , constructed for donor 1 76 ILE CD1 . NBONDX: 3651 atom and 0 group interactions within 15.00 A. Spin: HG21 ,HG22 ,HG23 , constructed for donor 1 78 ILE CG2 . NBONDX: 3507 atom and 0 group interactions within 15.00 A. Spin: HD11 ,HD12 ,HD13 , constructed for donor 1 78 ILE CD1 . NBONDX: 3114 atom and 0 group interactions within 15.00 A. Spin: HG21 ,HG22 ,HG23 , constructed for donor 1 79 ILE CG2 . NBONDX: 3270 atom and 0 group interactions within 15.00 A. Spin: HD11 ,HD12 ,HD13 , constructed for donor 1 79 ILE CD1 . NBONDX: 1134 atom and 0 group interactions within 15.00 A. Spin: HG1 , , , constructed for donor 1 80 THR OG1 . NBONDX: 3543 atom and 0 group interactions within 15.00 A. Spin: HG21 ,HG22 ,HG23 , constructed for donor 1 80 THR CG2 . NBONDX: 665 atom and 0 group interactions within 15.00 A. Spin: HH , , , constructed for donor 1 82 TYR OH . NBONDX: 2787 atom and 0 group interactions within 15.00 A. Spin: HE1 ,HE2 ,HE3 , constructed for donor 1 83 MET CE . NBONDX: 1905 atom and 0 group interactions within 15.00 A. Spin: HB1 ,HB2 ,HB3 , constructed for donor 1 84 ALA CB . NBONDX: 1130 atom and 0 group interactions within 15.00 A. Spin: HD21 ,HD22 , , constructed for donor 1 85 ASN ND2 . NBONDX: 866 atom and 0 group interactions within 15.00 A. Spin: HG , , , constructed for donor 1 87 CYS SG . NBONDX: 2991 atom and 0 group interactions within 15.00 A. Spin: HD11 ,HD12 ,HD13 , constructed for donor 1 88 LEU CD1 . NBONDX: 3231 atom and 0 group interactions within 15.00 A. Spin: HD21 ,HD22 ,HD23 , constructed for donor 1 88 LEU CD2 . NBONDX: 2352 atom and 0 group interactions within 15.00 A. Spin: HD11 ,HD12 ,HD13 , constructed for donor 1 89 LEU CD1 . NBONDX: 2202 atom and 0 group interactions within 15.00 A. Spin: HD21 ,HD22 ,HD23 , constructed for donor 1 89 LEU CD2 . NBONDX: 1260 atom and 0 group interactions within 15.00 A. Spin: HD21 ,HD22 , , constructed for donor 1 90 ASN ND2 . NBONDX: 672 atom and 0 group interactions within 15.00 A. Spin: HH , , , constructed for donor 1 91 TYR OH . NBONDX: 2718 atom and 0 group interactions within 15.00 A. Spin: HD11 ,HD12 ,HD13 , constructed for donor 1 92 LEU CD1 . NBONDX: 2880 atom and 0 group interactions within 15.00 A. Spin: HD21 ,HD22 ,HD23 , constructed for donor 1 92 LEU CD2 . NBONDX: 1068 atom and 0 group interactions within 15.00 A. Spin: HH11 ,HH12 , , constructed for donor 1 93 ARG NH1 . NBONDX: 1226 atom and 0 group interactions within 15.00 A. Spin: HH21 ,HH22 , , constructed for donor 1 93 ARG NH2 . NBONDX: 1329 atom and 0 group interactions within 15.00 A. Spin: HE1 ,HE2 ,HE3 , constructed for donor 1 95 MET CE . NBONDX: 846 atom and 0 group interactions within 15.00 A. Spin: HH11 ,HH12 , , constructed for donor 1 96 ARG NH1 . NBONDX: 766 atom and 0 group interactions within 15.00 A. Spin: HH21 ,HH22 , , constructed for donor 1 96 ARG NH2 . NBONDX: 416 atom and 0 group interactions within 15.00 A. Spin: HH11 ,HH12 , , constructed for donor 1 98 ARG NH1 . NBONDX: 330 atom and 0 group interactions within 15.00 A. Spin: HH21 ,HH22 , , constructed for donor 1 98 ARG NH2 . NBONDX: 630 atom and 0 group interactions within 15.00 A. Spin: HE21 ,HE22 , , constructed for donor 1 100 GLN NE2 . NBONDX: 559 atom and 0 group interactions within 15.00 A. Spin: HG1 , , , constructed for donor 1 101 THR OG1 . NBONDX: 1848 atom and 0 group interactions within 15.00 A. Spin: HG21 ,HG22 ,HG23 , constructed for donor 1 101 THR CG2 . NBONDX: 736 atom and 0 group interactions within 15.00 A. Spin: HE21 ,HE22 , , constructed for donor 1 102 GLN NE2 . NBONDX: 1130 atom and 0 group interactions within 15.00 A. Spin: HE21 ,HE22 , , constructed for donor 1 103 GLN NE2 . NBONDX: 2418 atom and 0 group interactions within 15.00 A. Spin: HD11 ,HD12 ,HD13 , constructed for donor 1 104 LEU CD1 . NBONDX: 2616 atom and 0 group interactions within 15.00 A. Spin: HD21 ,HD22 ,HD23 , constructed for donor 1 104 LEU CD2 . NBONDX: 2646 atom and 0 group interactions within 15.00 A. Spin: HD11 ,HD12 ,HD13 , constructed for donor 1 105 LEU CD1 . NBONDX: 2175 atom and 0 group interactions within 15.00 A. Spin: HD21 ,HD22 ,HD23 , constructed for donor 1 105 LEU CD2 . NBONDX: 2652 atom and 0 group interactions within 15.00 A. Spin: HE1 ,HE2 ,HE3 , constructed for donor 1 107 MET CE . NBONDX: 1139 atom and 0 group interactions within 15.00 A. Spin: HG , , , constructed for donor 1 108 CYS SG . NBONDX: 1872 atom and 0 group interactions within 15.00 A. Spin: HZ1 ,HZ2 ,HZ3 , constructed for donor 1 109 LYS NZ . NBONDX: 3648 atom and 0 group interactions within 15.00 A. Spin: HG11 ,HG12 ,HG13 , constructed for donor 1 111 VAL CG1 . NBONDX: 3528 atom and 0 group interactions within 15.00 A. Spin: HG21 ,HG22 ,HG23 , constructed for donor 1 111 VAL CG2 . NBONDX: 967 atom and 0 group interactions within 15.00 A. Spin: HG , , , constructed for donor 1 112 CYS SG . NBONDX: 3051 atom and 0 group interactions within 15.00 A. Spin: HB1 ,HB2 ,HB3 , constructed for donor 1 114 ALA CB . NBONDX: 3327 atom and 0 group interactions within 15.00 A. Spin: HE1 ,HE2 ,HE3 , constructed for donor 1 115 MET CE . NBONDX: 602 atom and 0 group interactions within 15.00 A. Spin: HH , , , constructed for donor 1 117 TYR OH . NBONDX: 3147 atom and 0 group interactions within 15.00 A. Spin: HD11 ,HD12 ,HD13 , constructed for donor 1 118 LEU CD1 . NBONDX: 2781 atom and 0 group interactions within 15.00 A. Spin: HD21 ,HD22 ,HD23 , constructed for donor 1 118 LEU CD2 . NBONDX: 551 atom and 0 group interactions within 15.00 A. Spin: HG , , , constructed for donor 1 120 SER OG . NBONDX: 1212 atom and 0 group interactions within 15.00 A. Spin: HZ1 ,HZ2 ,HZ3 , constructed for donor 1 121 LYS NZ . NBONDX: 832 atom and 0 group interactions within 15.00 A. Spin: HE21 ,HE22 , , constructed for donor 1 122 GLN NE2 . NBONDX: 2325 atom and 0 group interactions within 15.00 A. Spin: HD11 ,HD12 ,HD13 , constructed for donor 1 124 LEU CD1 . NBONDX: 2475 atom and 0 group interactions within 15.00 A. Spin: HD21 ,HD22 ,HD23 , constructed for donor 1 124 LEU CD2 . NBONDX: 1500 atom and 0 group interactions within 15.00 A. Spin: HH11 ,HH12 , , constructed for donor 1 126 ARG NH1 . NBONDX: 1308 atom and 0 group interactions within 15.00 A. Spin: HH21 ,HH22 , , constructed for donor 1 126 ARG NH2 . NBONDX: 3741 atom and 0 group interactions within 15.00 A. Spin: HD11 ,HD12 ,HD13 , constructed for donor 1 128 LEU CD1 . NBONDX: 3849 atom and 0 group interactions within 15.00 A. Spin: HD21 ,HD22 ,HD23 , constructed for donor 1 128 LEU CD2 . NBONDX: 3330 atom and 0 group interactions within 15.00 A. Spin: HB1 ,HB2 ,HB3 , constructed for donor 1 129 ALA CB . NBONDX: 3162 atom and 0 group interactions within 15.00 A. Spin: HB1 ,HB2 ,HB3 , constructed for donor 1 130 ALA CB . NBONDX: 2018 atom and 0 group interactions within 15.00 A. Spin: HH11 ,HH12 , , constructed for donor 1 131 ARG NH1 . NBONDX: 2014 atom and 0 group interactions within 15.00 A. Spin: HH21 ,HH22 , , constructed for donor 1 131 ARG NH2 . NBONDX: 2252 atom and 0 group interactions within 15.00 A. Spin: HD21 ,HD22 , , constructed for donor 1 132 ASN ND2 . NBONDX: 1245 atom and 0 group interactions within 15.00 A. Spin: HG , , , constructed for donor 1 133 CYS SG . NBONDX: 3384 atom and 0 group interactions within 15.00 A. Spin: HD11 ,HD12 ,HD13 , constructed for donor 1 134 LEU CD1 . NBONDX: 3231 atom and 0 group interactions within 15.00 A. Spin: HD21 ,HD22 ,HD23 , constructed for donor 1 134 LEU CD2 . NBONDX: 2697 atom and 0 group interactions within 15.00 A. Spin: HG11 ,HG12 ,HG13 , constructed for donor 1 135 VAL CG1 . NBONDX: 2964 atom and 0 group interactions within 15.00 A. Spin: HG21 ,HG22 ,HG23 , constructed for donor 1 135 VAL CG2 . NBONDX: 1386 atom and 0 group interactions within 15.00 A. Spin: HD21 ,HD22 , , constructed for donor 1 136 ASN ND2 . NBONDX: 656 atom and 0 group interactions within 15.00 A. Spin: HE21 ,HE22 , , constructed for donor 1 138 GLN NE2 . NBONDX: 2412 atom and 0 group interactions within 15.00 A. Spin: HG11 ,HG12 ,HG13 , constructed for donor 1 140 VAL CG1 . NBONDX: 1998 atom and 0 group interactions within 15.00 A. Spin: HG21 ,HG22 ,HG23 , constructed for donor 1 140 VAL CG2 . NBONDX: 3522 atom and 0 group interactions within 15.00 A. Spin: HG11 ,HG12 ,HG13 , constructed for donor 1 141 VAL CG1 . NBONDX: 3240 atom and 0 group interactions within 15.00 A. Spin: HG21 ,HG22 ,HG23 , constructed for donor 1 141 VAL CG2 . NBONDX: 2433 atom and 0 group interactions within 15.00 A. Spin: HZ1 ,HZ2 ,HZ3 , constructed for donor 1 142 LYS NZ . NBONDX: 3783 atom and 0 group interactions within 15.00 A. Spin: HG11 ,HG12 ,HG13 , constructed for donor 1 143 VAL CG1 . NBONDX: 3768 atom and 0 group interactions within 15.00 A. Spin: HG21 ,HG22 ,HG23 , constructed for donor 1 143 VAL CG2 . NBONDX: 1269 atom and 0 group interactions within 15.00 A. Spin: HG , , , constructed for donor 1 144 SER OG . NBONDX: 3348 atom and 0 group interactions within 15.00 A. Spin: HD11 ,HD12 ,HD13 , constructed for donor 1 148 LEU CD1 . NBONDX: 3495 atom and 0 group interactions within 15.00 A. Spin: HD21 ,HD22 ,HD23 , constructed for donor 1 148 LEU CD2 . NBONDX: 948 atom and 0 group interactions within 15.00 A. Spin: HG , , , constructed for donor 1 149 SER OG . NBONDX: 1534 atom and 0 group interactions within 15.00 A. Spin: HH11 ,HH12 , , constructed for donor 1 150 ARG NH1 . NBONDX: 1820 atom and 0 group interactions within 15.00 A. Spin: HH21 ,HH22 , , constructed for donor 1 150 ARG NH2 . NBONDX: 741 atom and 0 group interactions within 15.00 A. Spin: HH , , , constructed for donor 1 151 TYR OH . NBONDX: 2073 atom and 0 group interactions within 15.00 A. Spin: HG11 ,HG12 ,HG13 , constructed for donor 1 152 VAL CG1 . NBONDX: 2535 atom and 0 group interactions within 15.00 A. Spin: HG21 ,HG22 ,HG23 , constructed for donor 1 152 VAL CG2 . NBONDX: 1437 atom and 0 group interactions within 15.00 A. Spin: HD11 ,HD12 ,HD13 , constructed for donor 1 153 LEU CD1 . NBONDX: 1458 atom and 0 group interactions within 15.00 A. Spin: HD21 ,HD22 ,HD23 , constructed for donor 1 153 LEU CD2 . NBONDX: 981 atom and 0 group interactions within 15.00 A. Spin: HH , , , constructed for donor 1 157 TYR OH . NBONDX: 523 atom and 0 group interactions within 15.00 A. Spin: HG1 , , , constructed for donor 1 158 THR OG1 . NBONDX: 1650 atom and 0 group interactions within 15.00 A. Spin: HG21 ,HG22 ,HG23 , constructed for donor 1 158 THR CG2 . NBONDX: 488 atom and 0 group interactions within 15.00 A. Spin: HG , , , constructed for donor 1 159 SER OG . NBONDX: 574 atom and 0 group interactions within 15.00 A. Spin: HG , , , constructed for donor 1 160 SER OG . NBONDX: 1038 atom and 0 group interactions within 15.00 A. Spin: HG11 ,HG12 ,HG13 , constructed for donor 1 161 VAL CG1 . NBONDX: 1068 atom and 0 group interactions within 15.00 A. Spin: HG21 ,HG22 ,HG23 , constructed for donor 1 161 VAL CG2 . NBONDX: 331 atom and 0 group interactions within 15.00 A. Spin: HG , , , constructed for donor 1 163 SER OG . NBONDX: 1209 atom and 0 group interactions within 15.00 A. Spin: HZ1 ,HZ2 ,HZ3 , constructed for donor 1 164 LYS NZ . NBONDX: 2460 atom and 0 group interactions within 15.00 A. Spin: HG11 ,HG12 ,HG13 , constructed for donor 1 167 VAL CG1 . NBONDX: 2277 atom and 0 group interactions within 15.00 A. Spin: HG21 ,HG22 ,HG23 , constructed for donor 1 167 VAL CG2 . NBONDX: 1226 atom and 0 group interactions within 15.00 A. Spin: HH11 ,HH12 , , constructed for donor 1 168 ARG NH1 . NBONDX: 1392 atom and 0 group interactions within 15.00 A. Spin: HH21 ,HH22 , , constructed for donor 1 168 ARG NH2 . NBONDX: 1039 atom and 0 group interactions within 15.00 A. Spin: HG , , , constructed for donor 1 170 SER OG . NBONDX: 2565 atom and 0 group interactions within 15.00 A. Spin: HG11 ,HG12 ,HG13 , constructed for donor 1 174 VAL CG1 . NBONDX: 2526 atom and 0 group interactions within 15.00 A. Spin: HG21 ,HG22 ,HG23 , constructed for donor 1 174 VAL CG2 . NBONDX: 2613 atom and 0 group interactions within 15.00 A. Spin: HD11 ,HD12 ,HD13 , constructed for donor 1 175 LEU CD1 . NBONDX: 2481 atom and 0 group interactions within 15.00 A. Spin: HD21 ,HD22 ,HD23 , constructed for donor 1 175 LEU CD2 . NBONDX: 1665 atom and 0 group interactions within 15.00 A. Spin: HE1 ,HE2 ,HE3 , constructed for donor 1 176 MET CE . NBONDX: 322 atom and 0 group interactions within 15.00 A. Spin: HH , , , constructed for donor 1 177 TYR OH . NBONDX: 519 atom and 0 group interactions within 15.00 A. Spin: HG , , , constructed for donor 1 178 SER OG . NBONDX: 1296 atom and 0 group interactions within 15.00 A. Spin: HZ1 ,HZ2 ,HZ3 , constructed for donor 1 179 LYS NZ . NBONDX: 750 atom and 0 group interactions within 15.00 A. Spin: HG , , , constructed for donor 1 181 SER OG . NBONDX: 743 atom and 0 group interactions within 15.00 A. Spin: HG , , , constructed for donor 1 182 SER OG . NBONDX: 2049 atom and 0 group interactions within 15.00 A. Spin: HZ1 ,HZ2 ,HZ3 , constructed for donor 1 183 LYS NZ . NBONDX: 957 atom and 0 group interactions within 15.00 A. Spin: HG , , , constructed for donor 1 184 SER OG . NBONDX: 3003 atom and 0 group interactions within 15.00 A. Spin: HG21 ,HG22 ,HG23 , constructed for donor 1 186 ILE CG2 . NBONDX: 2949 atom and 0 group interactions within 15.00 A. Spin: HD11 ,HD12 ,HD13 , constructed for donor 1 186 ILE CD1 . NBONDX: 3819 atom and 0 group interactions within 15.00 A. Spin: HB1 ,HB2 ,HB3 , constructed for donor 1 188 ALA CB . NBONDX: 3588 atom and 0 group interactions within 15.00 A. Spin: HG11 ,HG12 ,HG13 , constructed for donor 1 191 VAL CG1 . NBONDX: 3735 atom and 0 group interactions within 15.00 A. Spin: HG21 ,HG22 ,HG23 , constructed for donor 1 191 VAL CG2 . NBONDX: 3849 atom and 0 group interactions within 15.00 A. Spin: HD11 ,HD12 ,HD13 , constructed for donor 1 192 LEU CD1 . NBONDX: 4116 atom and 0 group interactions within 15.00 A. Spin: HD21 ,HD22 ,HD23 , constructed for donor 1 192 LEU CD2 . NBONDX: 3435 atom and 0 group interactions within 15.00 A. Spin: HE1 ,HE2 ,HE3 , constructed for donor 1 193 MET CE . NBONDX: 3480 atom and 0 group interactions within 15.00 A. Spin: HG21 ,HG22 ,HG23 , constructed for donor 1 196 ILE CG2 . NBONDX: 3894 atom and 0 group interactions within 15.00 A. Spin: HD11 ,HD12 ,HD13 , constructed for donor 1 196 ILE CD1 . NBONDX: 922 atom and 0 group interactions within 15.00 A. Spin: HH , , , constructed for donor 1 197 TYR OH . NBONDX: 921 atom and 0 group interactions within 15.00 A. Spin: HG , , , constructed for donor 1 198 SER OG . NBONDX: 1974 atom and 0 group interactions within 15.00 A. Spin: HD11 ,HD12 ,HD13 , constructed for donor 1 199 LEU CD1 . NBONDX: 2382 atom and 0 group interactions within 15.00 A. Spin: HD21 ,HD22 ,HD23 , constructed for donor 1 199 LEU CD2 . NBONDX: 1884 atom and 0 group interactions within 15.00 A. Spin: HZ1 ,HZ2 ,HZ3 , constructed for donor 1 201 LYS NZ . NBONDX: 2073 atom and 0 group interactions within 15.00 A. Spin: HE1 ,HE2 ,HE3 , constructed for donor 1 202 MET CE . NBONDX: 1030 atom and 0 group interactions within 15.00 A. Spin: HH , , , constructed for donor 1 204 TYR OH . NBONDX: 470 atom and 0 group interactions within 15.00 A. Spin: HH11 ,HH12 , , constructed for donor 1 206 ARG NH1 . NBONDX: 484 atom and 0 group interactions within 15.00 A. Spin: HH21 ,HH22 , , constructed for donor 1 206 ARG NH2 . NBONDX: 424 atom and 0 group interactions within 15.00 A. Spin: HG1 , , , constructed for donor 1 208 THR OG1 . NBONDX: 1104 atom and 0 group interactions within 15.00 A. Spin: HG21 ,HG22 ,HG23 , constructed for donor 1 208 THR CG2 . NBONDX: 1310 atom and 0 group interactions within 15.00 A. Spin: HD21 ,HD22 , , constructed for donor 1 209 ASN ND2 . NBONDX: 407 atom and 0 group interactions within 15.00 A. Spin: HG , , , constructed for donor 1 210 SER OG . NBONDX: 736 atom and 0 group interactions within 15.00 A. Spin: HG1 , , , constructed for donor 1 212 THR OG1 . NBONDX: 2541 atom and 0 group interactions within 15.00 A. Spin: HG21 ,HG22 ,HG23 , constructed for donor 1 212 THR CG2 . NBONDX: 2058 atom and 0 group interactions within 15.00 A. Spin: HB1 ,HB2 ,HB3 , constructed for donor 1 213 ALA CB . NBONDX: 2544 atom and 0 group interactions within 15.00 A. Spin: HG21 ,HG22 ,HG23 , constructed for donor 1 216 ILE CG2 . NBONDX: 2730 atom and 0 group interactions within 15.00 A. Spin: HD11 ,HD12 ,HD13 , constructed for donor 1 216 ILE CD1 . NBONDX: 1620 atom and 0 group interactions within 15.00 A. Spin: HB1 ,HB2 ,HB3 , constructed for donor 1 217 ALA CB . NBONDX: 600 atom and 0 group interactions within 15.00 A. Spin: HE21 ,HE22 , , constructed for donor 1 218 GLN NE2 . NBONDX: 1326 atom and 0 group interactions within 15.00 A. Spin: HD11 ,HD12 ,HD13 , constructed for donor 1 220 LEU CD1 . NBONDX: 1269 atom and 0 group interactions within 15.00 A. Spin: HD21 ,HD22 ,HD23 , constructed for donor 1 220 LEU CD2 . NBONDX: 1580 atom and 0 group interactions within 15.00 A. Spin: HH11 ,HH12 , , constructed for donor 1 221 ARG NH1 . NBONDX: 1544 atom and 0 group interactions within 15.00 A. Spin: HH21 ,HH22 , , constructed for donor 1 221 ARG NH2 . NBONDX: 3363 atom and 0 group interactions within 15.00 A. Spin: HD11 ,HD12 ,HD13 , constructed for donor 1 222 LEU CD1 . NBONDX: 2985 atom and 0 group interactions within 15.00 A. Spin: HD21 ,HD22 ,HD23 , constructed for donor 1 222 LEU CD2 . NBONDX: 486 atom and 0 group interactions within 15.00 A. Spin: HH , , , constructed for donor 1 223 TYR OH . NBONDX: 744 atom and 0 group interactions within 15.00 A. Spin: HH11 ,HH12 , , constructed for donor 1 224 ARG NH1 . NBONDX: 868 atom and 0 group interactions within 15.00 A. Spin: HH21 ,HH22 , , constructed for donor 1 224 ARG NH2 . NBONDX: 2157 atom and 0 group interactions within 15.00 A. Spin: HD11 ,HD12 ,HD13 , constructed for donor 1 227 LEU CD1 . NBONDX: 1851 atom and 0 group interactions within 15.00 A. Spin: HD21 ,HD22 ,HD23 , constructed for donor 1 227 LEU CD2 . NBONDX: 2442 atom and 0 group interactions within 15.00 A. Spin: HB1 ,HB2 ,HB3 , constructed for donor 1 228 ALA CB . NBONDX: 652 atom and 0 group interactions within 15.00 A. Spin: HG , , , constructed for donor 1 229 SER OG . NBONDX: 960 atom and 0 group interactions within 15.00 A. Spin: HZ1 ,HZ2 ,HZ3 , constructed for donor 1 231 LYS NZ . NBONDX: 2922 atom and 0 group interactions within 15.00 A. Spin: HG11 ,HG12 ,HG13 , constructed for donor 1 232 VAL CG1 . NBONDX: 2529 atom and 0 group interactions within 15.00 A. Spin: HG21 ,HG22 ,HG23 , constructed for donor 1 232 VAL CG2 . NBONDX: 676 atom and 0 group interactions within 15.00 A. Spin: HH , , , constructed for donor 1 233 TYR OH . NBONDX: 570 atom and 0 group interactions within 15.00 A. Spin: HG1 , , , constructed for donor 1 234 THR OG1 . NBONDX: 1839 atom and 0 group interactions within 15.00 A. Spin: HG21 ,HG22 ,HG23 , constructed for donor 1 234 THR CG2 . NBONDX: 3135 atom and 0 group interactions within 15.00 A. Spin: HG21 ,HG22 ,HG23 , constructed for donor 1 235 ILE CG2 . NBONDX: 2658 atom and 0 group interactions within 15.00 A. Spin: HD11 ,HD12 ,HD13 , constructed for donor 1 235 ILE CD1 . NBONDX: 3234 atom and 0 group interactions within 15.00 A. Spin: HE1 ,HE2 ,HE3 , constructed for donor 1 236 MET CE . NBONDX: 626 atom and 0 group interactions within 15.00 A. Spin: HH , , , constructed for donor 1 237 TYR OH . NBONDX: 923 atom and 0 group interactions within 15.00 A. Spin: HG , , , constructed for donor 1 238 SER OG . NBONDX: 1182 atom and 0 group interactions within 15.00 A. Spin: HG , , , constructed for donor 1 239 CYS SG . NBONDX: 765 atom and 0 group interactions within 15.00 A. Spin: HZ1 ,HZ2 ,HZ3 , constructed for donor 1 243 LYS NZ . NBONDX: 2007 atom and 0 group interactions within 15.00 A. Spin: HB1 ,HB2 ,HB3 , constructed for donor 1 244 ALA CB . NBONDX: 1852 atom and 0 group interactions within 15.00 A. Spin: HH11 ,HH12 , , constructed for donor 1 247 ARG NH1 . NBONDX: 1744 atom and 0 group interactions within 15.00 A. Spin: HH21 ,HH22 , , constructed for donor 1 247 ARG NH2 . NBONDX: 657 atom and 0 group interactions within 15.00 A. Spin: HG1 , , , constructed for donor 1 249 THR OG1 . NBONDX: 1872 atom and 0 group interactions within 15.00 A. Spin: HG21 ,HG22 ,HG23 , constructed for donor 1 249 THR CG2 . NBONDX: 1179 atom and 0 group interactions within 15.00 A. Spin: HZ1 ,HZ2 ,HZ3 , constructed for donor 1 251 LYS NZ . NBONDX: 1911 atom and 0 group interactions within 15.00 A. Spin: HG21 ,HG22 ,HG23 , constructed for donor 1 252 ILE CG2 . NBONDX: 1563 atom and 0 group interactions within 15.00 A. Spin: HD11 ,HD12 ,HD13 , constructed for donor 1 252 ILE CD1 . NBONDX: 3318 atom and 0 group interactions within 15.00 A. Spin: HD11 ,HD12 ,HD13 , constructed for donor 1 253 LEU CD1 . NBONDX: 3138 atom and 0 group interactions within 15.00 A. Spin: HD21 ,HD22 ,HD23 , constructed for donor 1 253 LEU CD2 . NBONDX: 2502 atom and 0 group interactions within 15.00 A. Spin: HD11 ,HD12 ,HD13 , constructed for donor 1 254 LEU CD1 . NBONDX: 2181 atom and 0 group interactions within 15.00 A. Spin: HD21 ,HD22 ,HD23 , constructed for donor 1 254 LEU CD2 . NBONDX: 481 atom and 0 group interactions within 15.00 A. Spin: HG , , , constructed for donor 1 255 SER OG . NBONDX: 1480 atom and 0 group interactions within 15.00 A. Spin: HD21 ,HD22 , , constructed for donor 1 256 ASN ND2 . NBONDX: 2856 atom and 0 group interactions within 15.00 A. Spin: HG21 ,HG22 ,HG23 , constructed for donor 1 257 ILE CG2 . NBONDX: 3372 atom and 0 group interactions within 15.00 A. Spin: HD11 ,HD12 ,HD13 , constructed for donor 1 257 ILE CD1 . NBONDX: 1752 atom and 0 group interactions within 15.00 A. Spin: HD11 ,HD12 ,HD13 , constructed for donor 1 258 LEU CD1 . NBONDX: 1854 atom and 0 group interactions within 15.00 A. Spin: HD21 ,HD22 ,HD23 , constructed for donor 1 258 LEU CD2 . NBONDX: 2151 atom and 0 group interactions within 15.00 A. Spin: HG11 ,HG12 ,HG13 , constructed for donor 1 260 VAL CG1 . NBONDX: 2154 atom and 0 group interactions within 15.00 A. Spin: HG21 ,HG22 ,HG23 , constructed for donor 1 260 VAL CG2 . NBONDX: 2517 atom and 0 group interactions within 15.00 A. Spin: HE1 ,HE2 ,HE3 , constructed for donor 1 261 MET CE . NBONDX: 2270 atom and 0 group interactions within 15.00 A. Spin: H1 ,H2 , , constructed for donor 2 1 B43 N1 . CHARMM> cons fix sele ( .not. hydrogen ) .or. hnoinit end SELRPN> 2204 atoms have been selected out of 4362 CHARMM> CHARMM> minim sd nstep 100 nprint 100 NONBOND OPTION FLAGS: ELEC VDW ATOMs CDIElec SWITch VATOm VSWItch BYGRoup NOEXtnd NOEWald CUTNB = 15.000 CTEXNB =999.000 CTONNB = 11.000 CTOFNB = 14.000 CGONNB = 0.000 CGOFNB = 10.000 WMIN = 1.500 WRNMXD = 0.500 E14FAC = 0.500 EPS = 1.000 NBXMOD = 5 There are 0 atom pairs and 0 atom exclusions. There are 0 group pairs and 0 group exclusions. with mode 5 found 12379 exclusions and 11444 interactions(1-4) found 2603 group exclusions. Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 1541661 ATOM PAIRS AND 0 GROUP PAIRS NBONDA>> Maximum group spatial extent (12A) exceeded. Size is 13.45 Angstroms and starts with atom: 4313 Please check group boundary definitions. General atom nonbond list generation found: 1307658 ATOM PAIRS WERE FOUND FOR ATOM LIST 63054 GROUP PAIRS REQUIRED ATOM SEARCHES STEEPD> An energy minimization has been requested. NSTEP = 100 NPRINT = 100 STEP = 0.0200000 TOLFUN = 0.0000000 TOLGRD = 0.0000000 TOLSTP = 0.0000000 MINI MIN: Cycle ENERgy Delta-E GRMS Step-size MINI INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers MINI EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- MINI> 0-130327.77228 0.00000 778.31815 0.02000 MINI INTERN> 0.89748 146.60404 0.00000 343.75619 0.00000 MINI EXTERN> 6212.50506-137031.53505 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 1 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 1541661 ATOM PAIRS AND 0 GROUP PAIRS NBONDA>> Maximum group spatial extent (12A) exceeded. Size is 13.45 Angstroms and starts with atom: 4313 Please check group boundary definitions. General atom nonbond list generation found: 1307669 ATOM PAIRS WERE FOUND FOR ATOM LIST 63060 GROUP PAIRS REQUIRED ATOM SEARCHES UPDECI: Nonbond update at step 2 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 1541661 ATOM PAIRS AND 0 GROUP PAIRS NBONDA>> Maximum group spatial extent (12A) exceeded. Size is 13.45 Angstroms and starts with atom: 4313 Please check group boundary definitions. General atom nonbond list generation found: 1307668 ATOM PAIRS WERE FOUND FOR ATOM LIST 63061 GROUP PAIRS REQUIRED ATOM SEARCHES UPDECI: Nonbond update at step 3 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 1541661 ATOM PAIRS AND 0 GROUP PAIRS NBONDA>> Maximum group spatial extent (12A) exceeded. Size is 13.44 Angstroms and starts with atom: 4313 Please check group boundary definitions. General atom nonbond list generation found: 1307634 ATOM PAIRS WERE FOUND FOR ATOM LIST 63093 GROUP PAIRS REQUIRED ATOM SEARCHES UPDECI: Nonbond update at step 5 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 1541661 ATOM PAIRS AND 0 GROUP PAIRS NBONDA>> Maximum group spatial extent (12A) exceeded. Size is 13.45 Angstroms and starts with atom: 4313 Please check group boundary definitions. General atom nonbond list generation found: 1307608 ATOM PAIRS WERE FOUND FOR ATOM LIST 63073 GROUP PAIRS REQUIRED ATOM SEARCHES UPDECI: Nonbond update at step 28 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 1541661 ATOM PAIRS AND 0 GROUP PAIRS NBONDA>> Maximum group spatial extent (12A) exceeded. Size is 13.45 Angstroms and starts with atom: 4313 Please check group boundary definitions. General atom nonbond list generation found: 1307651 ATOM PAIRS WERE FOUND FOR ATOM LIST 63063 GROUP PAIRS REQUIRED ATOM SEARCHES UPDECI: Nonbond update at step 73 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 1541661 ATOM PAIRS AND 0 GROUP PAIRS NBONDA>> Maximum group spatial extent (12A) exceeded. Size is 13.45 Angstroms and starts with atom: 4313 Please check group boundary definitions. General atom nonbond list generation found: 1307523 ATOM PAIRS WERE FOUND FOR ATOM LIST 63033 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 100-137635.09071 7307.31844 0.32019 0.00052 MINI INTERN> 14.70847 249.85247 0.00000 338.93517 35.85482 MINI EXTERN> -952.53817-137321.90348 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- STEEPD> Minimization exiting with number of steps limit ( 100) exceeded. STPD MIN: Cycle ENERgy Delta-E GRMS Step-size STPD INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers STPD EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- STPD> 100-137635.09071 7307.31844 0.32019 0.00026 STPD INTERN> 14.70847 249.85247 0.00000 338.93517 35.85482 STPD EXTERN> -952.53817-137321.90348 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> minim abnr tolen 0.001 nstep 500 nprint 100 NONBOND OPTION FLAGS: ELEC VDW ATOMs CDIElec SWITch VATOm VSWItch BYGRoup NOEXtnd NOEWald CUTNB = 15.000 CTEXNB =999.000 CTONNB = 11.000 CTOFNB = 14.000 CGONNB = 0.000 CGOFNB = 10.000 WMIN = 1.500 WRNMXD = 0.500 E14FAC = 0.500 EPS = 1.000 NBXMOD = 5 There are 1307523 atom pairs and 23823 atom exclusions. There are 0 group pairs and 2603 group exclusions. Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 1541661 ATOM PAIRS AND 0 GROUP PAIRS NBONDA>> Maximum group spatial extent (12A) exceeded. Size is 13.45 Angstroms and starts with atom: 4313 Please check group boundary definitions. General atom nonbond list generation found: 1307488 ATOM PAIRS WERE FOUND FOR ATOM LIST 63034 GROUP PAIRS REQUIRED ATOM SEARCHES ABNER> An energy minimization has been requested. EIGRNG = 0.0005000 MINDIM = 5 NPRINT = 100 NSTEP = 500 PSTRCT = 0.0000000 SDSTP = 0.0200000 STPLIM = 1.0000000 STRICT = 0.1000000 TOLFUN = 0.0010000 TOLGRD = 0.0000000 TOLITR = 100 TOLSTP = 0.0000000 FMEM = 0.0000000 MINI MIN: Cycle ENERgy Delta-E GRMS Step-size MINI INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers MINI EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- MINI> 0-137635.09175 0.00103 0.25746 0.00000 MINI INTERN> 14.42619 249.90173 0.00000 338.95645 35.85133 MINI EXTERN> -953.14627-137321.08117 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 3 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 1541661 ATOM PAIRS AND 0 GROUP PAIRS NBONDA>> Maximum group spatial extent (12A) exceeded. Size is 13.45 Angstroms and starts with atom: 4313 Please check group boundary definitions. General atom nonbond list generation found: 1307386 ATOM PAIRS WERE FOUND FOR ATOM LIST 63022 GROUP PAIRS REQUIRED ATOM SEARCHES UPDECI: Nonbond update at step 4 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 1541661 ATOM PAIRS AND 0 GROUP PAIRS NBONDA>> Maximum group spatial extent (12A) exceeded. Size is 13.45 Angstroms and starts with atom: 4313 Please check group boundary definitions. General atom nonbond list generation found: 1307472 ATOM PAIRS WERE FOUND FOR ATOM LIST 63034 GROUP PAIRS REQUIRED ATOM SEARCHES UPDECI: Nonbond update at step 7 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 1541661 ATOM PAIRS AND 0 GROUP PAIRS NBONDA>> Maximum group spatial extent (12A) exceeded. Size is 13.45 Angstroms and starts with atom: 4313 Please check group boundary definitions. General atom nonbond list generation found: 1307372 ATOM PAIRS WERE FOUND FOR ATOM LIST 63020 GROUP PAIRS REQUIRED ATOM SEARCHES UPDECI: Nonbond update at step 16 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 1541661 ATOM PAIRS AND 0 GROUP PAIRS NBONDA>> Maximum group spatial extent (12A) exceeded. Size is 13.45 Angstroms and starts with atom: 4313 Please check group boundary definitions. General atom nonbond list generation found: 1307310 ATOM PAIRS WERE FOUND FOR ATOM LIST 63036 GROUP PAIRS REQUIRED ATOM SEARCHES UPDECI: Nonbond update at step 37 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 1541661 ATOM PAIRS AND 0 GROUP PAIRS NBONDA>> Maximum group spatial extent (12A) exceeded. Size is 13.45 Angstroms and starts with atom: 4313 Please check group boundary definitions. General atom nonbond list generation found: 1307289 ATOM PAIRS WERE FOUND FOR ATOM LIST 63043 GROUP PAIRS REQUIRED ATOM SEARCHES UPDECI: Nonbond update at step 56 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 1541661 ATOM PAIRS AND 0 GROUP PAIRS NBONDA>> Maximum group spatial extent (12A) exceeded. Size is 13.45 Angstroms and starts with atom: 4313 Please check group boundary definitions. General atom nonbond list generation found: 1307274 ATOM PAIRS WERE FOUND FOR ATOM LIST 63057 GROUP PAIRS REQUIRED ATOM SEARCHES UPDECI: Nonbond update at step 86 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 1541661 ATOM PAIRS AND 0 GROUP PAIRS NBONDA>> Maximum group spatial extent (12A) exceeded. Size is 13.45 Angstroms and starts with atom: 4313 Please check group boundary definitions. General atom nonbond list generation found: 1307298 ATOM PAIRS WERE FOUND FOR ATOM LIST 63037 GROUP PAIRS REQUIRED ATOM SEARCHES UPDECI: Nonbond update at step 100 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 1541661 ATOM PAIRS AND 0 GROUP PAIRS NBONDA>> Maximum group spatial extent (12A) exceeded. Size is 13.45 Angstroms and starts with atom: 4313 Please check group boundary definitions. General atom nonbond list generation found: 1307322 ATOM PAIRS WERE FOUND FOR ATOM LIST 63044 GROUP PAIRS REQUIRED ATOM SEARCHES MINI> 100-137597.02969 -38.06205 4.09009 0.01255 MINI INTERN> 71.06966 251.20914 0.00000 332.72435 35.48035 MINI EXTERN> -950.06093-137337.45226 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- UPDECI: Nonbond update at step 101 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 1541661 ATOM PAIRS AND 0 GROUP PAIRS NBONDA>> Maximum group spatial extent (12A) exceeded. Size is 13.45 Angstroms and starts with atom: 4313 Please check group boundary definitions. General atom nonbond list generation found: 1307298 ATOM PAIRS WERE FOUND FOR ATOM LIST 63041 GROUP PAIRS REQUIRED ATOM SEARCHES UPDECI: Nonbond update at step 107 Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 1541661 ATOM PAIRS AND 0 GROUP PAIRS NBONDA>> Maximum group spatial extent (12A) exceeded. Size is 13.45 Angstroms and starts with atom: 4313 Please check group boundary definitions. General atom nonbond list generation found: 1307298 ATOM PAIRS WERE FOUND FOR ATOM LIST 63043 GROUP PAIRS REQUIRED ATOM SEARCHES ABNER> Minimization exiting with function tolerance ( 0.0010000) satisfied. ABNR MIN: Cycle ENERgy Delta-E GRMS Step-size ABNR INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers ABNR EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- ABNR> 133-137652.91436 55.88467 0.02921 0.00324 ABNR INTERN> 14.65155 250.01632 0.00000 332.38382 35.58525 ABNR EXTERN> -950.18552-137335.36578 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> cons fix sele none end SELRPN> 0 atoms have been selected out of 4362 CHARMM> prnlev @prn Parameter: PRN -> "1" RDTITL> No title read. CLOLGU> ***** WARNING ***** Attempt to close unit that was not open. NBONDA>> Maximum group spatial extent (12A) exceeded. Size is 13.45 Angstroms and starts with atom: 4313 Please check group boundary definitions. NBONDA>> Maximum group spatial extent (12A) exceeded. Size is 13.45 Angstroms and starts with atom: 4313 Please check group boundary definitions. CHARMM> CHARMM> get i1 unit 19 Parameter: I1 <- "39" CHARMM> CHARMM> prnlev @prn Parameter: PRN -> "1" NBONDA>> Maximum group spatial extent (12A) exceeded. Size is 13.45 Angstroms and starts with atom: 4277 Please check group boundary definitions. NBONDA>> Maximum group spatial extent (12A) exceeded. Size is 13.45 Angstroms and starts with atom: 4277 Please check group boundary definitions. NBONDA>> Maximum group spatial extent (12A) exceeded. Size is 13.45 Angstroms and starts with atom: 4277 Please check group boundary definitions. NBONDA>> Maximum group spatial extent (12A) exceeded. Size is 13.45 Angstroms and starts with atom: 4277 Please check group boundary definitions. NBONDA>> Maximum group spatial extent (12A) exceeded. Size is 13.45 Angstroms and starts with atom: 4277 Please check group boundary definitions. NBONDA>> Maximum group spatial extent (12A) exceeded. Size is 13.45 Angstroms and starts with atom: 4277 Please check group boundary definitions. NBONDA>> Maximum group spatial extent (12A) exceeded. Size is 13.45 Angstroms and starts with atom: 4277 Please check group boundary definitions. NBONDA>> Maximum group spatial extent (12A) exceeded. Size is 13.45 Angstroms and starts with atom: 4277 Please check group boundary definitions. NBONDA>> Maximum group spatial extent (12A) exceeded. Size is 13.45 Angstroms and starts with atom: 4277 Please check group boundary definitions. CHARMM> CHARMM> prnlev @prn Parameter: PRN -> "1" CHARMM> CHARMM> get i1 unit 19 Parameter: I1 <- "73" CHARMM> CHARMM> prnlev @prn Parameter: PRN -> "1" NBONDA>> Maximum group spatial extent (12A) exceeded. Size is 13.45 Angstroms and starts with atom: 4272 Please check group boundary definitions. NBONDA>> Maximum group spatial extent (12A) exceeded. Size is 13.45 Angstroms and starts with atom: 4272 Please check group boundary definitions. NBONDA>> Maximum group spatial extent (12A) exceeded. Size is 13.45 Angstroms and starts with atom: 4272 Please check group boundary definitions. NBONDA>> Maximum group spatial extent (12A) exceeded. Size is 13.45 Angstroms and starts with atom: 4272 Please check group boundary definitions. NBONDA>> Maximum group spatial extent (12A) exceeded. Size is 13.45 Angstroms and starts with atom: 4272 Please check group boundary definitions. NBONDA>> Maximum group spatial extent (12A) exceeded. Size is 13.45 Angstroms and starts with atom: 4272 Please check group boundary definitions. CHARMM> CHARMM> prnlev @prn Parameter: PRN -> "1" CHARMM> CHARMM> get i1 unit 19 Parameter: I1 <- "102" CHARMM> CHARMM> prnlev @prn Parameter: PRN -> "1" NBONDA>> Maximum group spatial extent (12A) exceeded. Size is 13.45 Angstroms and starts with atom: 4272 Please check group boundary definitions. NBONDA>> Maximum group spatial extent (12A) exceeded. Size is 13.45 Angstroms and starts with atom: 4272 Please check group boundary definitions. NBONDA>> Maximum group spatial extent (12A) exceeded. Size is 13.45 Angstroms and starts with atom: 4272 Please check group boundary definitions. NBONDA>> Maximum group spatial extent (12A) exceeded. Size is 13.45 Angstroms and starts with atom: 4272 Please check group boundary definitions. NBONDA>> Maximum group spatial extent (12A) exceeded. Size is 13.45 Angstroms and starts with atom: 4272 Please check group boundary definitions. NBONDA>> Maximum group spatial extent (12A) exceeded. Size is 13.45 Angstroms and starts with atom: 4272 Please check group boundary definitions. NBONDA>> Maximum group spatial extent (12A) exceeded. Size is 13.45 Angstroms and starts with atom: 4272 Please check group boundary definitions. CHARMM> CHARMM> prnlev @prn Parameter: PRN -> "1" CHARMM> CHARMM> get i1 unit 19 Parameter: I1 <- "158" CHARMM> CHARMM> prnlev @prn Parameter: PRN -> "1" NBONDA>> Maximum group spatial extent (12A) exceeded. Size is 13.45 Angstroms and starts with atom: 4269 Please check group boundary definitions. NBONDA>> Maximum group spatial extent (12A) exceeded. Size is 13.45 Angstroms and starts with atom: 4269 Please check group boundary definitions. NBONDA>> Maximum group spatial extent (12A) exceeded. Size is 13.45 Angstroms and starts with atom: 4269 Please check group boundary definitions. NBONDA>> Maximum group spatial extent (12A) exceeded. Size is 13.45 Angstroms and starts with atom: 4269 Please check group boundary definitions. NBONDA>> Maximum group spatial extent (12A) exceeded. Size is 13.45 Angstroms and starts with atom: 4269 Please check group boundary definitions. NBONDA>> Maximum group spatial extent (12A) exceeded. Size is 13.45 Angstroms and starts with atom: 4269 Please check group boundary definitions. NBONDA>> Maximum group spatial extent (12A) exceeded. Size is 13.45 Angstroms and starts with atom: 4269 Please check group boundary definitions. CHARMM> CHARMM> prnlev @prn Parameter: PRN -> "1" CHARMM> CHARMM> get i1 unit 19 Parameter: I1 <- "161" CHARMM> CHARMM> prnlev @prn Parameter: PRN -> "1" NBONDA>> Maximum group spatial extent (12A) exceeded. Size is 13.45 Angstroms and starts with atom: 4271 Please check group boundary definitions. NBONDA>> Maximum group spatial extent (12A) exceeded. Size is 13.45 Angstroms and starts with atom: 4271 Please check group boundary definitions. NBONDA>> Maximum group spatial extent (12A) exceeded. Size is 13.45 Angstroms and starts with atom: 4271 Please check group boundary definitions. NBONDA>> Maximum group spatial extent (12A) exceeded. Size is 13.45 Angstroms and starts with atom: 4271 Please check group boundary definitions. NBONDA>> Maximum group spatial extent (12A) exceeded. Size is 13.45 Angstroms and starts with atom: 4271 Please check group boundary definitions. NBONDA>> Maximum group spatial extent (12A) exceeded. Size is 13.45 Angstroms and starts with atom: 4271 Please check group boundary definitions. CHARMM> CHARMM> prnlev @prn Parameter: PRN -> "1" CHARMM> CHARMM> get i1 unit 19 Parameter: I1 <- "243" CHARMM> CHARMM> prnlev @prn Parameter: PRN -> "1" NBONDA>> Maximum group spatial extent (12A) exceeded. Size is 13.45 Angstroms and starts with atom: 4277 Please check group boundary definitions. NBONDA>> Maximum group spatial extent (12A) exceeded. Size is 13.45 Angstroms and starts with atom: 4277 Please check group boundary definitions. NBONDA>> Maximum group spatial extent (12A) exceeded. Size is 13.45 Angstroms and starts with atom: 4277 Please check group boundary definitions. NBONDA>> Maximum group spatial extent (12A) exceeded. Size is 13.45 Angstroms and starts with atom: 4277 Please check group boundary definitions. NBONDA>> Maximum group spatial extent (12A) exceeded. Size is 13.45 Angstroms and starts with atom: 4277 Please check group boundary definitions. NBONDA>> Maximum group spatial extent (12A) exceeded. Size is 13.45 Angstroms and starts with atom: 4277 Please check group boundary definitions. NBONDA>> Maximum group spatial extent (12A) exceeded. Size is 13.45 Angstroms and starts with atom: 4277 Please check group boundary definitions. NBONDA>> Maximum group spatial extent (12A) exceeded. Size is 13.45 Angstroms and starts with atom: 4277 Please check group boundary definitions. NBONDA>> Maximum group spatial extent (12A) exceeded. Size is 13.45 Angstroms and starts with atom: 4277 Please check group boundary definitions. NBONDA>> Maximum group spatial extent (12A) exceeded. Size is 13.45 Angstroms and starts with atom: 4277 Please check group boundary definitions. NBONDA>> Maximum group spatial extent (12A) exceeded. Size is 13.45 Angstroms and starts with atom: 4277 Please check group boundary definitions. NBONDA>> Maximum group spatial extent (12A) exceeded. Size is 13.45 Angstroms and starts with atom: 4277 Please check group boundary definitions. NBONDA>> Maximum group spatial extent (12A) exceeded. Size is 13.45 Angstroms and starts with atom: 4277 Please check group boundary definitions. NBONDA>> Maximum group spatial extent (12A) exceeded. Size is 13.45 Angstroms and starts with atom: 4277 Please check group boundary definitions. NBONDA>> Maximum group spatial extent (12A) exceeded. Size is 13.45 Angstroms and starts with atom: 4277 Please check group boundary definitions. NBONDA>> Maximum group spatial extent (12A) exceeded. Size is 13.45 Angstroms and starts with atom: 4277 Please check group boundary definitions. NBONDA>> Maximum group spatial extent (12A) exceeded. Size is 13.45 Angstroms and starts with atom: 4277 Please check group boundary definitions. NBONDA>> Maximum group spatial extent (12A) exceeded. Size is 13.45 Angstroms and starts with atom: 4277 Please check group boundary definitions. NBONDA>> Maximum group spatial extent (12A) exceeded. Size is 13.45 Angstroms and starts with atom: 4277 Please check group boundary definitions. NBONDA>> Maximum group spatial extent (12A) exceeded. Size is 13.45 Angstroms and starts with atom: 4277 Please check group boundary definitions. NBONDA>> Maximum group spatial extent (12A) exceeded. Size is 13.45 Angstroms and starts with atom: 4277 Please check group boundary definitions. NBONDA>> Maximum group spatial extent (12A) exceeded. Size is 13.45 Angstroms and starts with atom: 4277 Please check group boundary definitions. NBONDA>> Maximum group spatial extent (12A) exceeded. Size is 13.45 Angstroms and starts with atom: 4277 Please check group boundary definitions. NBONDA>> Maximum group spatial extent (12A) exceeded. Size is 13.45 Angstroms and starts with atom: 4277 Please check group boundary definitions. NBONDA>> Maximum group spatial extent (12A) exceeded. Size is 13.45 Angstroms and starts with atom: 4277 Please check group boundary definitions. NBONDA>> Maximum group spatial extent (12A) exceeded. Size is 13.45 Angstroms and starts with atom: 4277 Please check group boundary definitions. CHARMM> CHARMM> prnlev @prn Parameter: PRN -> "1" CHARMM> CHARMM> define sselection sele property wmain .lt. 1 end SELRPN> 108 atoms have been selected out of 4362 CHARMM> CHARMM> CHARMM> open read card unit 19 name ir.txt VOPEN> Attempting to open::IR.TXT:: OPNLGU> Unit 19 opened for READONLY access to D:\Program Files\BIOVIA\PPS\web\jobs\16606\67643752-118E-4837-87A4-4CDF18112E49\Intermediate\SideChains\IR.TXT CHARMM> CHARMM> set isel 1 Parameter: ISEL <- "1" CHARMM> label cycy CHARMM> CHARMM> get i1 unit 19 Parameter: I1 <- "39" CHARMM> open READ card unit 15 name @file.@i1.temp.crd Parameter: FILE -> "3GEN" Parameter: I1 -> "39" VOPEN> Attempting to open::3GEN.39.TEMP.CRD:: OPNLGU> Unit 15 opened for READONLY access to D:\Program Files\BIOVIA\PPS\web\jobs\16606\67643752-118E-4837-87A4-4CDF18112E49\Intermediate\SideChains\3GEN.39.TEMP.CRD CHARMM> READ coor card unit 15 SPATIAL COORDINATES BEING READ FROM UNIT 15 TITLE> * USING CHARMM FORCEFIELD TITLE> * DATE: 9/24/22 10:32: 9 CREATED BY USER: ABDUSEMIABDUWEL$ TITLE> * CHARMM> close unit 15 VCLOSE: Closing unit 15 with status "KEEP" CHARMM> CHARMM> incr isel by 1 Parameter: ISEL <- "2" CHARMM> if isel le @stop goto cycy Parameter: STOP -> "6" Comparing "2" and "6". IF test evaluated as true. Performing command CHARMM> CHARMM> get i1 unit 19 Parameter: I1 <- "73" CHARMM> open READ card unit 15 name @file.@i1.temp.crd Parameter: FILE -> "3GEN" Parameter: I1 -> "73" VOPEN> Attempting to open::3GEN.73.TEMP.CRD:: OPNLGU> Unit 15 opened for READONLY access to D:\Program Files\BIOVIA\PPS\web\jobs\16606\67643752-118E-4837-87A4-4CDF18112E49\Intermediate\SideChains\3GEN.73.TEMP.CRD CHARMM> READ coor card unit 15 SPATIAL COORDINATES BEING READ FROM UNIT 15 TITLE> * USING CHARMM FORCEFIELD TITLE> * DATE: 9/24/22 10:32:10 CREATED BY USER: ABDUSEMIABDUWEL$ TITLE> * CHARMM> close unit 15 VCLOSE: Closing unit 15 with status "KEEP" CHARMM> CHARMM> incr isel by 1 Parameter: ISEL <- "3" CHARMM> if isel le @stop goto cycy Parameter: STOP -> "6" Comparing "3" and "6". IF test evaluated as true. Performing command CHARMM> CHARMM> get i1 unit 19 Parameter: I1 <- "102" CHARMM> open READ card unit 15 name @file.@i1.temp.crd Parameter: FILE -> "3GEN" Parameter: I1 -> "102" VOPEN> Attempting to open::3GEN.102.TEMP.CRD:: OPNLGU> Unit 15 opened for READONLY access to D:\Program Files\BIOVIA\PPS\web\jobs\16606\67643752-118E-4837-87A4-4CDF18112E49\Intermediate\SideChains\3GEN.102.TEMP.CRD CHARMM> READ coor card unit 15 SPATIAL COORDINATES BEING READ FROM UNIT 15 TITLE> * USING CHARMM FORCEFIELD TITLE> * DATE: 9/24/22 10:32:10 CREATED BY USER: ABDUSEMIABDUWEL$ TITLE> * CHARMM> close unit 15 VCLOSE: Closing unit 15 with status "KEEP" CHARMM> CHARMM> incr isel by 1 Parameter: ISEL <- "4" CHARMM> if isel le @stop goto cycy Parameter: STOP -> "6" Comparing "4" and "6". IF test evaluated as true. Performing command CHARMM> CHARMM> get i1 unit 19 Parameter: I1 <- "158" CHARMM> open READ card unit 15 name @file.@i1.temp.crd Parameter: FILE -> "3GEN" Parameter: I1 -> "158" VOPEN> Attempting to open::3GEN.158.TEMP.CRD:: OPNLGU> Unit 15 opened for READONLY access to D:\Program Files\BIOVIA\PPS\web\jobs\16606\67643752-118E-4837-87A4-4CDF18112E49\Intermediate\SideChains\3GEN.158.TEMP.CRD CHARMM> READ coor card unit 15 SPATIAL COORDINATES BEING READ FROM UNIT 15 TITLE> * USING CHARMM FORCEFIELD TITLE> * DATE: 9/24/22 10:32:10 CREATED BY USER: ABDUSEMIABDUWEL$ TITLE> * CHARMM> close unit 15 VCLOSE: Closing unit 15 with status "KEEP" CHARMM> CHARMM> incr isel by 1 Parameter: ISEL <- "5" CHARMM> if isel le @stop goto cycy Parameter: STOP -> "6" Comparing "5" and "6". IF test evaluated as true. Performing command CHARMM> CHARMM> get i1 unit 19 Parameter: I1 <- "161" CHARMM> open READ card unit 15 name @file.@i1.temp.crd Parameter: FILE -> "3GEN" Parameter: I1 -> "161" VOPEN> Attempting to open::3GEN.161.TEMP.CRD:: OPNLGU> Unit 15 opened for READONLY access to D:\Program Files\BIOVIA\PPS\web\jobs\16606\67643752-118E-4837-87A4-4CDF18112E49\Intermediate\SideChains\3GEN.161.TEMP.CRD CHARMM> READ coor card unit 15 SPATIAL COORDINATES BEING READ FROM UNIT 15 TITLE> * USING CHARMM FORCEFIELD TITLE> * DATE: 9/24/22 10:32:11 CREATED BY USER: ABDUSEMIABDUWEL$ TITLE> * CHARMM> close unit 15 VCLOSE: Closing unit 15 with status "KEEP" CHARMM> CHARMM> incr isel by 1 Parameter: ISEL <- "6" CHARMM> if isel le @stop goto cycy Parameter: STOP -> "6" Comparing "6" and "6". IF test evaluated as true. Performing command CHARMM> CHARMM> get i1 unit 19 Parameter: I1 <- "243" CHARMM> open READ card unit 15 name @file.@i1.temp.crd Parameter: FILE -> "3GEN" Parameter: I1 -> "243" VOPEN> Attempting to open::3GEN.243.TEMP.CRD:: OPNLGU> Unit 15 opened for READONLY access to D:\Program Files\BIOVIA\PPS\web\jobs\16606\67643752-118E-4837-87A4-4CDF18112E49\Intermediate\SideChains\3GEN.243.TEMP.CRD CHARMM> READ coor card unit 15 SPATIAL COORDINATES BEING READ FROM UNIT 15 TITLE> * USING CHARMM FORCEFIELD TITLE> * DATE: 9/24/22 10:32:11 CREATED BY USER: ABDUSEMIABDUWEL$ TITLE> * CHARMM> close unit 15 VCLOSE: Closing unit 15 with status "KEEP" CHARMM> CHARMM> incr isel by 1 Parameter: ISEL <- "7" CHARMM> if isel le @stop goto cycy Parameter: STOP -> "6" Comparing "7" and "6". IF test evaluated as false. Skipping command CHARMM> CHARMM> close unit 19 VCLOSE: Closing unit 19 with status "KEEP" CHARMM> CHARMM> nbond CUTNB 12 CTONNB 10 CTOFNB 11 ELEC rdiel eps @epsii - CHARMM> shift vshift ATOM Parameter: EPSII -> "4.0" NONBOND OPTION FLAGS: ELEC VDW ATOMs RDIElec SHIFt VATOm VSHIft BYGRoup NOEXtnd NOEWald CUTNB = 12.000 CTEXNB =999.000 CTONNB = 10.000 CTOFNB = 11.000 CGONNB = 0.000 CGOFNB = 10.000 WMIN = 1.500 WRNMXD = 0.500 E14FAC = 0.500 EPS = 4.000 NBXMOD = 5 There are 0 atom pairs and 0 atom exclusions. There are 0 group pairs and 0 group exclusions. with mode 5 found 12379 exclusions and 11444 interactions(1-4) found 2603 group exclusions. Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 2312511 ATOM PAIRS AND 0 GROUP PAIRS NBONDA>> Maximum group spatial extent (12A) exceeded. Size is 13.45 Angstroms and starts with atom: 4313 Please check group boundary definitions. General atom nonbond list generation found: 1008203 ATOM PAIRS WERE FOUND FOR ATOM LIST 49901 GROUP PAIRS REQUIRED ATOM SEARCHES CHARMM> CHARMM> cons fix sele .not. ( sselection ) - CHARMM> .or. ( @back .or. @hcct ) end Parameter: BACK -> "TYPE CA .OR. TYPE N .OR. TYPE C .OR. TYPE O .OR. TYPE CB .OR. TYPE OCT* .OR. RESN ALA .OR. TYPE HA* .OR. TYPE HN .OR. TYPE HT*" Parameter: HCCT -> "TYPE HCT" SELRPN> 4296 atoms have been selected out of 4362 CHARMM> CHARMM> CHARMM> prnlev 5 CHARMM> CHARMM> minim abnr nstep 500 tolener 0.001 nprint 200 NONBOND OPTION FLAGS: ELEC VDW ATOMs RDIElec SHIFt VATOm VSHIft BYGRoup NOEXtnd NOEWald CUTNB = 12.000 CTEXNB =999.000 CTONNB = 10.000 CTOFNB = 11.000 CGONNB = 0.000 CGOFNB = 10.000 WMIN = 1.500 WRNMXD = 0.500 E14FAC = 0.500 EPS = 4.000 NBXMOD = 5 There are 1008203 atom pairs and 23823 atom exclusions. There are 0 group pairs and 2603 group exclusions. Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 2312511 ATOM PAIRS AND 0 GROUP PAIRS NBONDA>> Maximum group spatial extent (12A) exceeded. Size is 13.45 Angstroms and starts with atom: 4313 Please check group boundary definitions. General atom nonbond list generation found: 15784 ATOM PAIRS WERE FOUND FOR ATOM LIST 840 GROUP PAIRS REQUIRED ATOM SEARCHES ABNER> An energy minimization has been requested. EIGRNG = 0.0005000 MINDIM = 5 NPRINT = 200 NSTEP = 500 PSTRCT = 0.0000000 SDSTP = 0.0200000 STPLIM = 1.0000000 STRICT = 0.1000000 TOLFUN = 0.0010000 TOLGRD = 0.0000000 TOLITR = 100 TOLSTP = 0.0000000 FMEM = 0.0000000 MINI MIN: Cycle ENERgy Delta-E GRMS Step-size MINI INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers MINI EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- MINI> 0 -20.51745-137632.39692 0.99740 0.00000 MINI INTERN> 0.49040 4.31343 0.00000 6.89616 0.00494 MINI EXTERN> -29.72187 -2.50051 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- ABNER> Minimization exiting with function tolerance ( 0.0010000) satisfied. ABNR MIN: Cycle ENERgy Delta-E GRMS Step-size ABNR INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers ABNR EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- ABNR> 55 -21.12696 0.60952 0.10270 0.00104 ABNR INTERN> 0.41196 4.27865 0.00000 7.01588 0.00156 ABNR EXTERN> -30.07946 -2.75554 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> CHARMM> set etr0 ?ener RDCMND substituted energy or value "?ENER" to "-21.1269632" Parameter: ETR0 <- "-21.1269632" CHARMM> CHARMM> if fstt .eq. 1 goto norefi Comparing "FSTT" and "1". IF test evaluated as false. Skipping command CHARMM> prnlev @prn Parameter: PRN -> "1" NBONDA>> Maximum group spatial extent (12A) exceeded. Size is 13.45 Angstroms and starts with atom: 4313 Please check group boundary definitions. NBONDA>> Maximum group spatial extent (12A) exceeded. Size is 13.45 Angstroms and starts with atom: 4313 Please check group boundary definitions. NBONDA>> Maximum group spatial extent (12A) exceeded. Size is 13.45 Angstroms and starts with atom: 4313 Please check group boundary definitions. CHARMM> CHARMM> incr isel by 1 Parameter: ISEL <- "2" CHARMM> prnlev @prn Parameter: PRN -> "1" NBONDA>> Maximum group spatial extent (12A) exceeded. Size is 13.45 Angstroms and starts with atom: 4313 Please check group boundary definitions. CHARMM> CHARMM> incr isel by 1 Parameter: ISEL <- "3" CHARMM> prnlev @prn Parameter: PRN -> "1" NBONDA>> Maximum group spatial extent (12A) exceeded. Size is 13.45 Angstroms and starts with atom: 4313 Please check group boundary definitions. CHARMM> CHARMM> incr isel by 1 Parameter: ISEL <- "4" CHARMM> prnlev @prn Parameter: PRN -> "1" NBONDA>> Maximum group spatial extent (12A) exceeded. Size is 13.45 Angstroms and starts with atom: 4313 Please check group boundary definitions. CHARMM> CHARMM> incr isel by 1 Parameter: ISEL <- "5" CHARMM> prnlev @prn Parameter: PRN -> "1" NBONDA>> Maximum group spatial extent (12A) exceeded. Size is 13.45 Angstroms and starts with atom: 4313 Please check group boundary definitions. CHARMM> CHARMM> incr isel by 1 Parameter: ISEL <- "6" CHARMM> prnlev @prn Parameter: PRN -> "1" NBONDA>> Maximum group spatial extent (12A) exceeded. Size is 13.45 Angstroms and starts with atom: 4313 Please check group boundary definitions. CHARMM> CHARMM> incr isel by 1 Parameter: ISEL <- "7" CHARMM> prnlev @prn Parameter: PRN -> "1" NBONDA>> Maximum group spatial extent (12A) exceeded. Size is 13.45 Angstroms and starts with atom: 4313 Please check group boundary definitions. NBONDA>> Maximum group spatial extent (12A) exceeded. Size is 13.45 Angstroms and starts with atom: 4313 Please check group boundary definitions. CHARMM> CHARMM> coor init sele all end SELRPN> 4362 atoms have been selected out of 4362 SELECTED COORDINATES INITIALIZED IN THE MAIN SET. CHARMM> open READ card unit 1 name @file.xray.a.crd Parameter: FILE -> "3GEN" VOPEN> Attempting to open::3GEN.XRAY.A.CRD:: OPNLGU> Unit 1 opened for READONLY access to D:\Program Files\BIOVIA\PPS\web\jobs\16606\67643752-118E-4837-87A4-4CDF18112E49\Intermediate\SideChains\3GEN.XRAY.A.CRD CHARMM> READ coor card unit 1 SPATIAL COORDINATES BEING READ FROM UNIT 1 TITLE> * USING CHARMM FORCEFIELD TITLE> * DATE: 9/24/22 10:32: 9 CREATED BY USER: ABDUSEMIABDUWEL$ TITLE> * CHARMM> close unit 1 VCLOSE: Closing unit 1 with status "KEEP" CHARMM> CHARMM> hbuild CHARMM> coor copy COMP SELECTED COORDINATES COPIED TO THE COMPARISON SET. CHARMM> CHARMM> CHARMM> cons fix sele ( .not. ( sselection ) ) .or. ( @back .or. @hcct ) end Parameter: BACK -> "TYPE CA .OR. TYPE N .OR. TYPE C .OR. TYPE O .OR. TYPE CB .OR. TYPE OCT* .OR. RESN ALA .OR. TYPE HA* .OR. TYPE HN .OR. TYPE HT*" Parameter: HCCT -> "TYPE HCT" SELRPN> 4296 atoms have been selected out of 4362 CHARMM> CHARMM> energy NONBOND OPTION FLAGS: ELEC VDW ATOMs RDIElec SHIFt VATOm VSHIft BYGRoup NOEXtnd NOEWald CUTNB = 12.000 CTEXNB =999.000 CTONNB = 10.000 CTOFNB = 11.000 CGONNB = 0.000 CGOFNB = 10.000 WMIN = 1.500 WRNMXD = 0.500 E14FAC = 0.500 EPS = 4.000 NBXMOD = 5 There are 16350 atom pairs and 23823 atom exclusions. There are 0 group pairs and 2603 group exclusions. Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 2312511 ATOM PAIRS AND 0 GROUP PAIRS NBONDA>> Maximum group spatial extent (12A) exceeded. Size is 13.45 Angstroms and starts with atom: 4313 Please check group boundary definitions. General atom nonbond list generation found: 15480 ATOM PAIRS WERE FOUND FOR ATOM LIST 849 GROUP PAIRS REQUIRED ATOM SEARCHES ENER ENR: Eval# ENERgy Delta-E GRMS ENER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers ENER EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- ENER> 0 71.53653 -92.66349 24.54119 ENER INTERN> 32.62138 17.95739 0.00000 12.67796 0.21149 ENER EXTERN> 10.23128 -2.16297 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> set exray ?ener RDCMND substituted energy or value "?ENER" to "71.536527" Parameter: EXRAY <- "71.536527" CHARMM> set xelec ?elec RDCMND substituted energy or value "?ELEC" to "-2.16297349" Parameter: XELEC <- "-2.16297349" CHARMM> set xvdw ?vdw RDCMND substituted energy or value "?VDW" to "10.2312846" Parameter: XVDW <- "10.2312846" CHARMM> calc ddelt @emodel - @exray Parameter: EMODEL -> "-21.3157717" Parameter: EXRAY -> "71.536527" Evaluating: -21.3157717-71.536527 Parameter: DDELT <- "-92.8522987" CHARMM> CHARMM> coor rms sele ( .not. ( @bck0 .or. type H* ) ) .and. (sselection ) end Parameter: BCK0 -> "TYPE CA .OR. TYPE N .OR. TYPE C .OR. TYPE O .OR. TYPE CB .OR. TYPE OCT* .OR. RESN ALA .OR. TYPE HA* .OR. TYPE HN .OR. TYPE HT*" SELRPN> 20 atoms have been selected out of 4362 TOTAL SQUARE DIFF IS 0.0000 DENOMINATOR IS 20.0000 THUS RMS DIFF IS 0.000000 RMS FOUND FOR SELECTED COORDINATES WITHOUT ROTATION CHARMM> SET RM00 ?RMS RDCMND substituted energy or value "?RMS" to "0" Parameter: RM00 <- "0" CHARMM> CHARMM> !------------------- Now read the model ---------------------- CHARMM> coor init sele all end SELRPN> 4362 atoms have been selected out of 4362 SELECTED COORDINATES INITIALIZED IN THE MAIN SET. CHARMM> open read card unit 1 name chirotor.crd VOPEN> Attempting to open::CHIROTOR.CRD:: OPNLGU> Unit 1 opened for READONLY access to D:\Program Files\BIOVIA\PPS\web\jobs\16606\67643752-118E-4837-87A4-4CDF18112E49\Intermediate\SideChains\CHIROTOR.CRD CHARMM> read coor card resid unit 1 SPATIAL COORDINATES BEING READ FROM UNIT 1 TITLE> * USING CHARMM FORCEFIELD TITLE> * DATE: 9/24/22 10:32:11 CREATED BY USER: ABDUSEMIABDUWEL$ TITLE> * CHARMM> close unit 1 VCLOSE: Closing unit 1 with status "KEEP" CHARMM> CHARMM> coor copy comp sele all end SELRPN> 4362 atoms have been selected out of 4362 SELECTED COORDINATES COPIED TO THE COMPARISON SET. CHARMM> energy NONBOND OPTION FLAGS: ELEC VDW ATOMs RDIElec SHIFt VATOm VSHIft BYGRoup NOEXtnd NOEWald CUTNB = 12.000 CTEXNB =999.000 CTONNB = 10.000 CTOFNB = 11.000 CGONNB = 0.000 CGOFNB = 10.000 WMIN = 1.500 WRNMXD = 0.500 E14FAC = 0.500 EPS = 4.000 NBXMOD = 5 There are 15480 atom pairs and 23823 atom exclusions. There are 0 group pairs and 2603 group exclusions. Generating nonbond list with Exclusion mode = 5 == PRIMARY == SPACE FOR 2312511 ATOM PAIRS AND 0 GROUP PAIRS NBONDA>> Maximum group spatial extent (12A) exceeded. Size is 13.45 Angstroms and starts with atom: 4313 Please check group boundary definitions. General atom nonbond list generation found: 16363 ATOM PAIRS WERE FOUND FOR ATOM LIST 845 GROUP PAIRS REQUIRED ATOM SEARCHES ENER ENR: Eval# ENERgy Delta-E GRMS ENER INTERN: BONDs ANGLes UREY-b DIHEdrals IMPRopers ENER EXTERN: VDWaals ELEC HBONds ASP USER ---------- --------- --------- --------- --------- --------- ENER> 0 -21.31577 92.85230 0.09115 ENER INTERN> 0.38864 4.07275 0.00000 8.51537 0.00097 ENER EXTERN> -31.60521 -2.68830 0.00000 0.00000 0.00000 ---------- --------- --------- --------- --------- --------- CHARMM> CHARMM> !===================================================================== CHARMM> CHARMM> prnlev @prn Parameter: PRN -> "1" CHARMM> CHARMM> CHARMM> coor rms sele ( .not. ( @back .or. type H* ) ) - CHARMM> .and. (sselection ) - CHARMM> .and. ( property wmain .le. @pbur ) end Parameter: BACK -> "TYPE CA .OR. TYPE N .OR. TYPE C .OR. TYPE O .OR. TYPE CB .OR. TYPE OCT* .OR. RESN ALA .OR. TYPE HA* .OR. TYPE HN .OR. TYPE HT*" Parameter: PBUR -> "0.1" SELRPN> 0 atoms have been selected out of 4362 TOTAL SQUARE DIFF IS 0.0000 DENOMINATOR IS 0.0000 THUS RMS DIFF IS 0.000000 RMS FOUND FOR SELECTED COORDINATES WITHOUT ROTATION CHARMM> CHARMM> CHARMM> set rbur ?rms RDCMND substituted energy or value "?RMS" to "0" Parameter: RBUR <- "0" CHARMM> prnlev @prn Parameter: PRN -> "1" CHARMM> write title unit 33 RDTITL> *MOLECULE,RMSD,RMSDCORE,RMSDSURFACE,ETOTAL,EELEC,EVDW RDTITL> *3GEN,2.2314847,0,2.2314847,-21.3157717,-2.68829599,-31.6052067 RDTITL> * CHARMM> CHARMM> CHARMM> CHARMM> prnlev @prn Parameter: PRN -> "1" CHARMM> CHARMM> write title unit 23 RDTITL> * ======================================== RDTITL> * CHARMM ENERGY [KCAL/MOL] RDTITL> * INITIAL = 71.536527 OUTPUT = -21.3157717 RDTITL> * ======================================== RDTITL> * SIDE-CHAIN RMSD [A] RDTITL> * SELECTED RESIDUES: RDTITL> * CORE = 0 SURFACE = 2.2314847 ALL= 2.2314847 RDTITL> * ALL RESIDUES: RDTITL> * CORE = 0 SURFACE = 0.410155044 ALL= 0.333951333 RDTITL> * CHARMM> close unit 23 VCLOSE: Closing unit 23 with status "KEEP" CHARMM> CHARMM> STOP VCLOSE: Closing unit 6 with status "KEEP" VCLOSE: Closing unit 33 with status "KEEP" VCLOSE: Closing unit 99 with status "KEEP" $$$$$$ New timer profile Local node$$$$$ Heuristic check 0.00 Other: 0.00 NBONDS 0.57 Other: 0.00 List time 0.57 Other: 0.00 Electrostatic & VDW 7.44 Other: 0.00 Nonbond force 7.51 Other: 0.08 Bond energy 0.01 Other: 0.00 Angle energy 0.08 Other: 0.00 Dihedral energy 0.14 Other: 0.00 Restraints energy 0.00 Other: 0.00 INTRNL energy 0.24 Other: 0.01 Comm energy 0.00 Other: 0.00 Energy time 7.82 Other: 0.06 Total time 11.56 Other: 3.17 $$$$$$ Average profile $$$$$ Heuristic check 0.00 Other: 0.00 NBONDS 0.57 Other: 0.00 List time 0.57 Other: 0.00 Electrostatic & VDW 7.44 Other: 0.00 Nonbond force 7.51 Other: 0.08 Bond energy 0.01 Other: 0.00 Angle energy 0.08 Other: 0.00 Dihedral energy 0.14 Other: 0.00 Restraints energy 0.00 Other: 0.00 INTRNL energy 0.24 Other: 0.01 Comm energy 0.00 Other: 0.00 Energy time 7.82 Other: 0.06 Total time 11.56 Other: 3.17 NORMAL TERMINATION BY NORMAL STOP MOST SEVERE WARNING WAS AT LEVEL 0 $$$$$ JOB ACCOUNTING INFORMATION $$$$$ ELAPSED TIME: 11.66 SECONDS CPU TIME: 11.14 SECONDS